Molecule SMILES: COC12CCC1C2(C)O
Rotational constants A, B, C (GHz): 2.0615, 1.69251, 1.23636
Dipole moment mu (Debye): 1.9099
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1131.5561
Zero-point vibrational energy (Hartree): 0.180581
Internal energy at 0 K (Hartree): -424.182645
Internal energy at 298.15 K (Hartree): -424.173098
Enthalpy at 298.15 K (Hartree): -424.172154
Free energy at 298.15 K (Hartree): -424.216423
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1959.5894977631
Atomization energy at 298.15 K (kcal/mol): -1972.2626695271
Atomization enthalpy at 298.15 K (kcal/mol): -1984.117569555
Atomization free energy at 298.15 K (kcal/mol): -1817.903613144