Molecule SMILES: CC1C(O)C1(C)N1CC1
Rotational constants A, B, C (GHz): 2.77156, 1.15411, 1.04922
Dipole moment mu (Debye): 0.6618
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1286.4798
Zero-point vibrational energy (Hartree): 0.191936
Internal energy at 0 K (Hartree): -404.29618
Internal energy at 298.15 K (Hartree): -404.286072
Enthalpy at 298.15 K (Hartree): -404.285128
Free energy at 298.15 K (Hartree): -404.33093
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -2018.5627935831
Atomization energy at 298.15 K (kcal/mol): -2031.772485542
Atomization enthalpy at 298.15 K (kcal/mol): -2044.220381575
Atomization free energy at 298.15 K (kcal/mol): -1870.7492835791