Molecule SMILES: CC1CC2N(C)C1C2=O
Rotational constants A, B, C (GHz): 2.1946, 1.75692, 1.29803
Dipole moment mu (Debye): 3.326
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1076.4055
Zero-point vibrational energy (Hartree): 0.171281
Internal energy at 0 K (Hartree): -403.132828
Internal energy at 298.15 K (Hartree): -403.124432
Enthalpy at 298.15 K (Hartree): -403.123488
Free energy at 298.15 K (Hartree): -403.165402
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1916.4005633291
Atomization energy at 298.15 K (kcal/mol): -1928.9074452081
Atomization enthalpy at 298.15 K (kcal/mol): -1940.169349231
Atomization free energy at 298.15 K (kcal/mol): -1780.592555513