Molecule SMILES: CC(C)(O)C1C2CCN12
Rotational constants A, B, C (GHz): 2.82616, 1.27954, 1.26076
Dipole moment mu (Debye): 2.0474
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1164.4501
Zero-point vibrational energy (Hartree): 0.192994
Internal energy at 0 K (Hartree): -404.298029
Internal energy at 298.15 K (Hartree): -404.288598
Enthalpy at 298.15 K (Hartree): -404.287654
Free energy at 298.15 K (Hartree): -404.331716
Heat capacity at 298.15 K (cal/mol K): 36.78
Atomization energy at 0 K (kcal/mol): -2019.7230577241
Atomization energy at 298.15 K (kcal/mol): -2033.357573276
Atomization enthalpy at 298.15 K (kcal/mol): -2045.805469309
Atomization free energy at 298.15 K (kcal/mol): -1871.242505653