Molecule SMILES: CN1C(C#N)C1(C)C=O
Rotational constants A, B, C (GHz): 2.67889, 1.18261, 1.04965
Dipole moment mu (Debye): 2.2622
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1194.5352
Zero-point vibrational energy (Hartree): 0.132936
Internal energy at 0 K (Hartree): -418.000582
Internal energy at 298.15 K (Hartree): -417.990887
Enthalpy at 298.15 K (Hartree): -417.989943
Free energy at 298.15 K (Hartree): -418.035231
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1685.153456685
Atomization energy at 298.15 K (kcal/mol): -1694.178918632
Atomization enthalpy at 298.15 K (kcal/mol): -1703.66183464
Atomization free energy at 298.15 K (kcal/mol): -1570.395865783