Molecule SMILES: CC1CC(=O)C1C1CN1
Rotational constants A, B, C (GHz): 2.35417, 1.50977, 1.11087
Dipole moment mu (Debye): 3.0178
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1162.0475
Zero-point vibrational energy (Hartree): 0.170503
Internal energy at 0 K (Hartree): -403.129469
Internal energy at 298.15 K (Hartree): -403.120509
Enthalpy at 298.15 K (Hartree): -403.119565
Free energy at 298.15 K (Hartree): -403.163657
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1914.292760598
Atomization energy at 298.15 K (kcal/mol): -1926.4457274011
Atomization enthalpy at 298.15 K (kcal/mol): -1937.707631424
Atomization free energy at 298.15 K (kcal/mol): -1779.497552308