Molecule SMILES: COC1C2CC(C)C12O
Rotational constants A, B, C (GHz): 2.16316, 1.40364, 1.20461
Dipole moment mu (Debye): 1.2038
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1190.9339
Zero-point vibrational energy (Hartree): 0.180481
Internal energy at 0 K (Hartree): -424.183028
Internal energy at 298.15 K (Hartree): -424.173257
Enthalpy at 298.15 K (Hartree): -424.172312
Free energy at 298.15 K (Hartree): -424.21727
Heat capacity at 298.15 K (cal/mol K): 36.339
Atomization energy at 0 K (kcal/mol): -1959.82983371
Atomization energy at 298.15 K (kcal/mol): -1972.362443458
Atomization enthalpy at 298.15 K (kcal/mol): -1984.216715977
Atomization free energy at 298.15 K (kcal/mol): -1818.4351132671