Molecule SMILES: C1C(N=CN1)(C=O)C=O
Rotational constants A, B, C (GHz): 1.98652, 1.75541, 1.28462
Dipole moment mu (Debye): 2.8902
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1018.3443
Zero-point vibrational energy (Hartree): 0.111754
Internal energy at 0 K (Hartree): -453.964732
Internal energy at 298.15 K (Hartree): -453.956321
Enthalpy at 298.15 K (Hartree): -453.955376
Free energy at 298.15 K (Hartree): -453.998666
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1526.3240261861
Atomization energy at 298.15 K (kcal/mol): -1534.377476692
Atomization enthalpy at 298.15 K (kcal/mol): -1542.673773181
Atomization free energy at 298.15 K (kcal/mol): -1424.232704449