Molecule SMILES: O=CC1(CN=CN1)C=O
Rotational constants A, B, C (GHz): 2.32195, 1.60985, 1.21675
Dipole moment mu (Debye): 1.3771
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1026.6082
Zero-point vibrational energy (Hartree): 0.111612
Internal energy at 0 K (Hartree): -453.96505
Internal energy at 298.15 K (Hartree): -453.956694
Enthalpy at 298.15 K (Hartree): -453.95575
Free energy at 298.15 K (Hartree): -453.999092
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1526.5235740481
Atomization energy at 298.15 K (kcal/mol): -1534.6115375491
Atomization enthalpy at 298.15 K (kcal/mol): -1542.9084615471
Atomization free energy at 298.15 K (kcal/mol): -1424.5000232831