Molecule SMILES: OC1C(O)C11C2CC1C2
Rotational constants A, B, C (GHz): 2.92557, 1.43662, 1.19997
Dipole moment mu (Debye): 1.6244
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1086.5995
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -422.934483
Internal energy at 298.15 K (Hartree): -422.926416
Enthalpy at 298.15 K (Hartree): -422.925472
Free energy at 298.15 K (Hartree): -422.966899
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1804.2082292191
Atomization energy at 298.15 K (kcal/mol): -1816.033008815
Atomization enthalpy at 298.15 K (kcal/mol): -1826.701916833
Atomization free energy at 298.15 K (kcal/mol): -1675.038639114