Molecule SMILES: O=CC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.36667, 1.18503, 1.1292
Dipole moment mu (Debye): 3.5409
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1150.8042
Zero-point vibrational energy (Hartree): 0.160795
Internal energy at 0 K (Hartree): -423.017431
Internal energy at 298.15 K (Hartree): -423.009731
Enthalpy at 298.15 K (Hartree): -423.008787
Free energy at 298.15 K (Hartree): -423.049958
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1856.2588457511
Atomization energy at 298.15 K (kcal/mol): -1868.31392115
Atomization enthalpy at 298.15 K (kcal/mol): -1878.982829168
Atomization free energy at 298.15 K (kcal/mol): -1727.158909145