Molecule SMILES: CC1CC(=O)N1C1CC1
Rotational constants A, B, C (GHz): 2.22268, 1.55503, 1.00871
Dipole moment mu (Debye): 3.5912
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1220.7312
Zero-point vibrational energy (Hartree): 0.170698
Internal energy at 0 K (Hartree): -403.163043
Internal energy at 298.15 K (Hartree): -403.15404
Enthalpy at 298.15 K (Hartree): -403.153096
Free energy at 298.15 K (Hartree): -403.197496
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1935.3607477641
Atomization energy at 298.15 K (kcal/mol): -1947.4867316801
Atomization enthalpy at 298.15 K (kcal/mol): -1958.748635703
Atomization free energy at 298.15 K (kcal/mol): -1800.7318293591