Molecule SMILES: CC12CC1OCCC2
Rotational constants A, B, C (GHz): 3.24601, 1.97713, 1.56057
Dipole moment mu (Debye): 1.4352
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 909.1024
Zero-point vibrational energy (Hartree): 0.178523
Internal energy at 0 K (Hartree): -349.001974
Internal energy at 298.15 K (Hartree): -348.994464
Enthalpy at 298.15 K (Hartree): -348.99352
Free energy at 298.15 K (Hartree): -349.033226
Heat capacity at 298.15 K (cal/mol K): 29.99
Atomization energy at 0 K (kcal/mol): -1886.7407229351
Atomization energy at 298.15 K (kcal/mol): -1899.803577788
Atomization enthalpy at 298.15 K (kcal/mol): -1911.06610932
Atomization free energy at 298.15 K (kcal/mol): -1752.8528926591