Molecule SMILES: CN1CC(=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.19635, 1.41772, 0.91702
Dipole moment mu (Debye): 2.5015
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1299.4646
Zero-point vibrational energy (Hartree): 0.169513
Internal energy at 0 K (Hartree): -403.124233
Internal energy at 298.15 K (Hartree): -403.115144
Enthalpy at 298.15 K (Hartree): -403.1142
Free energy at 298.15 K (Hartree): -403.158542
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -1911.007123474
Atomization energy at 298.15 K (kcal/mol): -1923.079141616
Atomization enthalpy at 298.15 K (kcal/mol): -1934.341045639
Atomization free energy at 298.15 K (kcal/mol): -1776.287843773