Molecule SMILES: CC1N2CC(C)(O)C12C
Rotational constants A, B, C (GHz): 2.15463, 1.63171, 1.32578
Dipole moment mu (Debye): 2.1142
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1123.3776
Zero-point vibrational energy (Hartree): 0.19192
Internal energy at 0 K (Hartree): -404.313686
Internal energy at 298.15 K (Hartree): -404.303789
Enthalpy at 298.15 K (Hartree): -404.302845
Free energy at 298.15 K (Hartree): -404.347337
Heat capacity at 298.15 K (cal/mol K): 38.215
Atomization energy at 0 K (kcal/mol): -2029.5479661371
Atomization energy at 298.15 K (kcal/mol): -2042.8900624951
Atomization enthalpy at 298.15 K (kcal/mol): -2055.337958528
Atomization free energy at 298.15 K (kcal/mol): -1881.044823742