Molecule SMILES: CC1(O)CC2COC12C
Rotational constants A, B, C (GHz): 2.32688, 1.62139, 1.43909
Dipole moment mu (Debye): 1.8798
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1057.3558
Zero-point vibrational energy (Hartree): 0.180446
Internal energy at 0 K (Hartree): -424.203391
Internal energy at 298.15 K (Hartree): -424.194129
Enthalpy at 298.15 K (Hartree): -424.193185
Free energy at 298.15 K (Hartree): -424.236709
Heat capacity at 298.15 K (cal/mol K): 35.987
Atomization energy at 0 K (kcal/mol): -1972.6077994771
Atomization energy at 298.15 K (kcal/mol): -1985.459811306
Atomization enthalpy at 298.15 K (kcal/mol): -1997.3147113341
Atomization free energy at 298.15 K (kcal/mol): -1830.6332607181