Molecule SMILES: CCC1C2N1C(C)C2=O
Rotational constants A, B, C (GHz): 2.6449, 1.20932, 1.06227
Dipole moment mu (Debye): 2.4355
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1257.2729
Zero-point vibrational energy (Hartree): 0.169696
Internal energy at 0 K (Hartree): -403.128764
Internal energy at 298.15 K (Hartree): -403.119588
Enthalpy at 298.15 K (Hartree): -403.118644
Free energy at 298.15 K (Hartree): -403.162802
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1913.850366753
Atomization energy at 298.15 K (kcal/mol): -1925.8677916121
Atomization enthalpy at 298.15 K (kcal/mol): -1937.129695635
Atomization free energy at 298.15 K (kcal/mol): -1778.961032113