Molecule SMILES: COC1(CC1C)C1CO1
Rotational constants A, B, C (GHz): 2.19509, 1.44339, 1.03269
Dipole moment mu (Debye): 1.8241
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1245.8327
Zero-point vibrational energy (Hartree): 0.180083
Internal energy at 0 K (Hartree): -424.178428
Internal energy at 298.15 K (Hartree): -424.168597
Enthalpy at 298.15 K (Hartree): -424.167653
Free energy at 298.15 K (Hartree): -424.213088
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -1956.9432923101
Atomization energy at 298.15 K (kcal/mol): -1969.4382515181
Atomization enthalpy at 298.15 K (kcal/mol): -1981.293151546
Atomization free energy at 298.15 K (kcal/mol): -1815.8108706291