Molecule SMILES: OC1CC2C3CC1C23O
Rotational constants A, B, C (GHz): 2.93317, 1.42201, 1.39029
Dipole moment mu (Debye): 2.3936
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1026.206
Zero-point vibrational energy (Hartree): 0.160427
Internal energy at 0 K (Hartree): -422.996077
Internal energy at 298.15 K (Hartree): -422.988296
Enthalpy at 298.15 K (Hartree): -422.987352
Free energy at 298.15 K (Hartree): -423.027837
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1842.8590185651
Atomization energy at 298.15 K (kcal/mol): -1854.863265735
Atomization enthalpy at 298.15 K (kcal/mol): -1865.532173753
Atomization free energy at 298.15 K (kcal/mol): -1713.2777825561