Molecule SMILES: CC1CN1C1CCC1=O
Rotational constants A, B, C (GHz): 2.82509, 1.29536, 1.07241
Dipole moment mu (Debye): 1.4478
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1205.4233
Zero-point vibrational energy (Hartree): 0.169931
Internal energy at 0 K (Hartree): -403.125077
Internal energy at 298.15 K (Hartree): -403.116206
Enthalpy at 298.15 K (Hartree): -403.115262
Free energy at 298.15 K (Hartree): -403.158804
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1911.53674107
Atomization energy at 298.15 K (kcal/mol): -1923.745556174
Atomization enthalpy at 298.15 K (kcal/mol): -1935.007460197
Atomization free energy at 298.15 K (kcal/mol): -1776.452251131