Molecule SMILES: COC1CC2CCC12O
Rotational constants A, B, C (GHz): 2.6293, 1.28677, 1.14013
Dipole moment mu (Debye): 1.1741
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1204.9585
Zero-point vibrational energy (Hartree): 0.181356
Internal energy at 0 K (Hartree): -424.188989
Internal energy at 298.15 K (Hartree): -424.179742
Enthalpy at 298.15 K (Hartree): -424.178798
Free energy at 298.15 K (Hartree): -424.223023
Heat capacity at 298.15 K (cal/mol K): 34.862
Atomization energy at 0 K (kcal/mol): -1963.5704148591
Atomization energy at 298.15 K (kcal/mol): -1976.431839323
Atomization enthalpy at 298.15 K (kcal/mol): -1988.286739351
Atomization free energy at 298.15 K (kcal/mol): -1822.0451725441