Molecule SMILES: CCC1(CO)NC1C
Rotational constants A, B, C (GHz): 2.65862, 1.61216, 1.19786
Dipole moment mu (Debye): 1.4647
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1104.5666
Zero-point vibrational energy (Hartree): 0.187623
Internal energy at 0 K (Hartree): -366.239701
Internal energy at 298.15 K (Hartree): -366.230083
Enthalpy at 298.15 K (Hartree): -366.229139
Free energy at 298.15 K (Hartree): -366.273828
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1886.9697637201
Atomization energy at 298.15 K (kcal/mol): -1899.597754836
Atomization enthalpy at 298.15 K (kcal/mol): -1911.453282373
Atomization free energy at 298.15 K (kcal/mol): -1747.892434014