Molecule SMILES: COC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.90598, 1.70046, 1.62283
Dipole moment mu (Debye): 1.7461
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 886.4823
Zero-point vibrational energy (Hartree): 0.154921
Internal energy at 0 K (Hartree): -384.909292
Internal energy at 298.15 K (Hartree): -384.902074
Enthalpy at 298.15 K (Hartree): -384.90113
Free energy at 298.15 K (Hartree): -384.940961
Heat capacity at 298.15 K (cal/mol K): 27.393
Atomization energy at 0 K (kcal/mol): -1692.2487009481
Atomization energy at 298.15 K (kcal/mol): -1703.717055432
Atomization enthalpy at 298.15 K (kcal/mol): -1713.793594954
Atomization free energy at 298.15 K (kcal/mol): -1571.7374800251