Molecule SMILES: CC12C(O)C1NC2C#N
Rotational constants A, B, C (GHz): 2.19894, 1.53807, 1.33655
Dipole moment mu (Debye): 5.6771
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1053.8946
Zero-point vibrational energy (Hartree): 0.135832
Internal energy at 0 K (Hartree): -417.966008
Internal energy at 298.15 K (Hartree): -417.957526
Enthalpy at 298.15 K (Hartree): -417.956581
Free energy at 298.15 K (Hartree): -417.998922
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1663.457960519
Atomization energy at 298.15 K (kcal/mol): -1673.244590883
Atomization enthalpy at 298.15 K (kcal/mol): -1682.7268793821
Atomization free energy at 298.15 K (kcal/mol): -1547.611641502