Molecule SMILES: CCC12C(C)C1CC2O
Rotational constants A, B, C (GHz): 2.00614, 1.40508, 1.27987
Dipole moment mu (Debye): 1.3418
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1213.6474
Zero-point vibrational energy (Hartree): 0.204791
Internal energy at 0 K (Hartree): -388.269021
Internal energy at 298.15 K (Hartree): -388.259086
Enthalpy at 298.15 K (Hartree): -388.258142
Free energy at 298.15 K (Hartree): -388.303429
Heat capacity at 298.15 K (cal/mol K): 37.735
Atomization energy at 0 K (kcal/mol): -2150.1244479961
Atomization energy at 298.15 K (kcal/mol): -2164.3318792651
Atomization enthalpy at 298.15 K (kcal/mol): -2177.372771303
Atomization free energy at 298.15 K (kcal/mol): -1995.7189559471