Molecule SMILES: CC(C1CN1)N(C)C=O
Rotational constants A, B, C (GHz): 2.55049, 1.03964, 0.90169
Dipole moment mu (Debye): 2.4898
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1388.3608
Zero-point vibrational energy (Hartree): 0.181846
Internal energy at 0 K (Hartree): -420.401085
Internal energy at 298.15 K (Hartree): -420.390921
Enthalpy at 298.15 K (Hartree): -420.389977
Free energy at 298.15 K (Hartree): -420.437383
Heat capacity at 298.15 K (cal/mol K): 36.066
Atomization energy at 0 K (kcal/mol): -1935.787453884
Atomization energy at 298.15 K (kcal/mol): -1948.072825086
Atomization enthalpy at 298.15 K (kcal/mol): -1959.927725114
Atomization free energy at 298.15 K (kcal/mol): -1795.3227017791