Molecule SMILES: CC(O)C1C2CC1OC2
Rotational constants A, B, C (GHz): 3.20871, 1.16057, 1.05557
Dipole moment mu (Debye): 2.0223
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1233.4595
Zero-point vibrational energy (Hartree): 0.183123
Internal energy at 0 K (Hartree): -424.197978
Internal energy at 298.15 K (Hartree): -424.189488
Enthalpy at 298.15 K (Hartree): -424.188544
Free energy at 298.15 K (Hartree): -424.23113
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -1969.21109326
Atomization energy at 298.15 K (kcal/mol): -1982.547542037
Atomization enthalpy at 298.15 K (kcal/mol): -1994.402442065
Atomization free energy at 298.15 K (kcal/mol): -1827.1323880071