Molecule SMILES: CCC1(CO)C(C)N1C
Rotational constants A, B, C (GHz): 1.76101, 1.43615, 1.06602
Dipole moment mu (Debye): 2.2832
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1322.5901
Zero-point vibrational energy (Hartree): 0.215371
Internal energy at 0 K (Hartree): -405.519705
Internal energy at 298.15 K (Hartree): -405.508635
Enthalpy at 298.15 K (Hartree): -405.507691
Free energy at 298.15 K (Hartree): -405.555537
Heat capacity at 298.15 K (cal/mol K): 40.645
Atomization energy at 0 K (kcal/mol): -2158.4841228941
Atomization energy at 298.15 K (kcal/mol): -2172.8672566831
Atomization enthalpy at 298.15 K (kcal/mol): -2186.501144726
Atomization free energy at 298.15 K (kcal/mol): -1997.978615856