Molecule SMILES: CN1CC2C1CN2C=O
Rotational constants A, B, C (GHz): 4.49577, 1.00174, 0.92498
Dipole moment mu (Debye): 4.7554
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1305.6839
Zero-point vibrational energy (Hartree): 0.159421
Internal energy at 0 K (Hartree): -419.180778
Internal energy at 298.15 K (Hartree): -419.172237
Enthalpy at 298.15 K (Hartree): -419.171293
Free energy at 298.15 K (Hartree): -419.214892
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1797.885448535
Atomization energy at 298.15 K (kcal/mol): -1809.412161356
Atomization enthalpy at 298.15 K (kcal/mol): -1820.081069374
Atomization free energy at 298.15 K (kcal/mol): -1669.4211785461