Molecule SMILES: CCC1CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.42767, 1.3839, 1.09989
Dipole moment mu (Debye): 2.1197
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1194.8668
Zero-point vibrational energy (Hartree): 0.170216
Internal energy at 0 K (Hartree): -403.107088
Internal energy at 298.15 K (Hartree): -403.098031
Enthalpy at 298.15 K (Hartree): -403.097086
Free energy at 298.15 K (Hartree): -403.141486
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1900.248481669
Atomization energy at 298.15 K (kcal/mol): -1912.3405800991
Atomization enthalpy at 298.15 K (kcal/mol): -1923.601856613
Atomization free energy at 298.15 K (kcal/mol): -1765.585050269