Molecule SMILES: CC1C2C3COC3C12O
Rotational constants A, B, C (GHz): 2.39051, 1.72817, 1.39222
Dipole moment mu (Debye): 1.0202
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1015.5103
Zero-point vibrational energy (Hartree): 0.158996
Internal energy at 0 K (Hartree): -422.951097
Internal energy at 298.15 K (Hartree): -422.942988
Enthalpy at 298.15 K (Hartree): -422.942044
Free energy at 298.15 K (Hartree): -422.983203
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1814.6336637451
Atomization energy at 298.15 K (kcal/mol): -1826.4320879631
Atomization enthalpy at 298.15 K (kcal/mol): -1837.1009959811
Atomization free energy at 298.15 K (kcal/mol): -1685.2695458501