Molecule SMILES: CC(=O)C1(C)NC1(C)C
Rotational constants A, B, C (GHz): 2.29772, 1.33593, 1.16109
Dipole moment mu (Debye): 2.5251
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1228.6538
Zero-point vibrational energy (Hartree): 0.190282
Internal energy at 0 K (Hartree): -404.357797
Internal energy at 298.15 K (Hartree): -404.346904
Enthalpy at 298.15 K (Hartree): -404.34596
Free energy at 298.15 K (Hartree): -404.39333
Heat capacity at 298.15 K (cal/mol K): 39.856
Atomization energy at 0 K (kcal/mol): -2057.2280156361
Atomization energy at 298.15 K (kcal/mol): -2069.94511303
Atomization enthalpy at 298.15 K (kcal/mol): -2082.393009063
Atomization free energy at 298.15 K (kcal/mol): -1909.905845179