Molecule SMILES: CC1C2C3C1COC23C
Rotational constants A, B, C (GHz): 3.00273, 1.55025, 1.23374
Dipole moment mu (Debye): 1.4136
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0985
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1100.7587
Zero-point vibrational energy (Hartree): 0.183195
Internal energy at 0 K (Hartree): -387.072441
Internal energy at 298.15 K (Hartree): -387.0644
Enthalpy at 298.15 K (Hartree): -387.063455
Free energy at 298.15 K (Hartree): -387.104395
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -2027.1113486901
Atomization energy at 298.15 K (kcal/mol): -2040.7301765171
Atomization enthalpy at 298.15 K (kcal/mol): -2052.584449036
Atomization free energy at 298.15 K (kcal/mol): -1884.5369113271