Molecule SMILES: CC1(NC1(C)C#N)C=O
Rotational constants A, B, C (GHz): 2.25562, 1.46789, 1.04765
Dipole moment mu (Debye): 3.1306
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1161.917
Zero-point vibrational energy (Hartree): 0.133095
Internal energy at 0 K (Hartree): -418.012021
Internal energy at 298.15 K (Hartree): -418.002349
Enthalpy at 298.15 K (Hartree): -418.001404
Free energy at 298.15 K (Hartree): -418.046549
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1692.331532136
Atomization energy at 298.15 K (kcal/mol): -1701.37142679
Atomization enthalpy at 298.15 K (kcal/mol): -1710.853715289
Atomization free energy at 298.15 K (kcal/mol): -1577.4980126451