Molecule SMILES: CC12OC3C1C2(O)C3O
Rotational constants A, B, C (GHz): 2.79884, 1.7267, 1.25318
Dipole moment mu (Debye): 1.7719
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1002.4144
Zero-point vibrational energy (Hartree): 0.133925
Internal energy at 0 K (Hartree): -458.88696
Internal energy at 298.15 K (Hartree): -458.878676
Enthalpy at 298.15 K (Hartree): -458.877732
Free energy at 298.15 K (Hartree): -458.919197
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1638.0538861631
Atomization energy at 298.15 K (kcal/mol): -1647.9647633091
Atomization enthalpy at 298.15 K (kcal/mol): -1657.447679317
Atomization free energy at 298.15 K (kcal/mol): -1521.886910047