Molecule SMILES: CC(O)CC1(CO)CC1
Rotational constants A, B, C (GHz): 2.22603, 1.2033, 0.8905
Dipole moment mu (Debye): 3.2175
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1400.1217
Zero-point vibrational energy (Hartree): 0.204709
Internal energy at 0 K (Hartree): -425.412966
Internal energy at 298.15 K (Hartree): -425.402784
Enthalpy at 298.15 K (Hartree): -425.401839
Free energy at 298.15 K (Hartree): -425.448281
Heat capacity at 298.15 K (cal/mol K): 38.781
Atomization energy at 0 K (kcal/mol): -2103.7753782381
Atomization energy at 298.15 K (kcal/mol): -2117.827187275
Atomization enthalpy at 298.15 K (kcal/mol): -2130.867451804
Atomization free energy at 298.15 K (kcal/mol): -1949.68301318