Molecule SMILES: CC1C(C)C1NC(C)=O
Rotational constants A, B, C (GHz): 2.66559, 1.0698, 0.93217
Dipole moment mu (Debye): 3.3972
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1396.3101
Zero-point vibrational energy (Hartree): 0.192122
Internal energy at 0 K (Hartree): -404.377767
Internal energy at 298.15 K (Hartree): -404.366884
Enthalpy at 298.15 K (Hartree): -404.36594
Free energy at 298.15 K (Hartree): -404.414683
Heat capacity at 298.15 K (cal/mol K): 38.545
Atomization energy at 0 K (kcal/mol): -2069.759370366
Atomization energy at 298.15 K (kcal/mol): -2082.4827428501
Atomization enthalpy at 298.15 K (kcal/mol): -2094.930638883
Atomization free energy at 298.15 K (kcal/mol): -1923.3050448561