Molecule SMILES: CC1CC(=O)C(C)N1C
Rotational constants A, B, C (GHz): 2.25607, 1.50268, 0.97734
Dipole moment mu (Debye): 2.7464
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1269.4103
Zero-point vibrational energy (Hartree): 0.192752
Internal energy at 0 K (Hartree): -404.38059
Internal energy at 298.15 K (Hartree): -404.370836
Enthalpy at 298.15 K (Hartree): -404.369892
Free energy at 298.15 K (Hartree): -404.414969
Heat capacity at 298.15 K (cal/mol K): 36.642
Atomization energy at 0 K (kcal/mol): -2071.5308282731
Atomization energy at 298.15 K (kcal/mol): -2084.962658418
Atomization enthalpy at 298.15 K (kcal/mol): -2097.410554451
Atomization free energy at 298.15 K (kcal/mol): -1923.48451243