Molecule SMILES: CC1OCC2(O)CC12C
Rotational constants A, B, C (GHz): 2.42731, 1.61455, 1.19266
Dipole moment mu (Debye): 1.5745
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1119.7522
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -424.226597
Internal energy at 298.15 K (Hartree): -424.2174
Enthalpy at 298.15 K (Hartree): -424.216456
Free energy at 298.15 K (Hartree): -424.259683
Heat capacity at 298.15 K (cal/mol K): 35.774
Atomization energy at 0 K (kcal/mol): -1987.1697733311
Atomization energy at 298.15 K (kcal/mol): -2000.062573245
Atomization enthalpy at 298.15 K (kcal/mol): -2011.917473273
Atomization free energy at 298.15 K (kcal/mol): -1845.0496524841