Molecule SMILES: CC1CC1(C)NC(C)=O
Rotational constants A, B, C (GHz): 3.44971, 0.91624, 0.88258
Dipole moment mu (Debye): 3.4086
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1472.5949
Zero-point vibrational energy (Hartree): 0.19149
Internal energy at 0 K (Hartree): -404.381361
Internal energy at 298.15 K (Hartree): -404.37051
Enthalpy at 298.15 K (Hartree): -404.369566
Free energy at 298.15 K (Hartree): -404.417787
Heat capacity at 298.15 K (cal/mol K): 39.101
Atomization energy at 0 K (kcal/mol): -2072.0146377121
Atomization energy at 298.15 K (kcal/mol): -2084.7580904841
Atomization enthalpy at 298.15 K (kcal/mol): -2097.205986517
Atomization free energy at 298.15 K (kcal/mol): -1925.252832792