Molecule SMILES: CC1CC(C)N(C1)C=O
Rotational constants A, B, C (GHz): 2.20157, 1.31274, 0.87912
Dipole moment mu (Debye): 4.2333
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1374.1091
Zero-point vibrational energy (Hartree): 0.194737
Internal energy at 0 K (Hartree): -404.401016
Internal energy at 298.15 K (Hartree): -404.391484
Enthalpy at 298.15 K (Hartree): -404.39054
Free energy at 298.15 K (Hartree): -404.435654
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -2084.3483271071
Atomization energy at 298.15 K (kcal/mol): -2097.9194642501
Atomization enthalpy at 298.15 K (kcal/mol): -2110.367360283
Atomization free energy at 298.15 K (kcal/mol): -1936.4645360951