Molecule SMILES: NC1=NC2(CO)CC2O1
Rotational constants A, B, C (GHz): 3.22974, 1.27619, 1.028
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1155.6964
Zero-point vibrational energy (Hartree): 0.136978
Internal energy at 0 K (Hartree): -455.1439
Internal energy at 298.15 K (Hartree): -455.135732
Enthalpy at 298.15 K (Hartree): -455.134788
Free energy at 298.15 K (Hartree): -455.176691
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1638.410938784
Atomization energy at 298.15 K (kcal/mol): -1648.393979465
Atomization enthalpy at 298.15 K (kcal/mol): -1657.876895473
Atomization free energy at 298.15 K (kcal/mol): -1522.231412488