Molecule SMILES: CC12CC(C1)CC2O
Rotational constants A, B, C (GHz): 2.66006, 2.49861, 1.70986
Dipole moment mu (Debye): 1.2304
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 856.7096
Zero-point vibrational energy (Hartree): 0.178461
Internal energy at 0 K (Hartree): -349.001871
Internal energy at 298.15 K (Hartree): -348.994377
Enthalpy at 298.15 K (Hartree): -348.993433
Free energy at 298.15 K (Hartree): -349.032915
Heat capacity at 298.15 K (cal/mol K): 30.394
Atomization energy at 0 K (kcal/mol): -1886.676089508
Atomization energy at 298.15 K (kcal/mol): -1899.7489845051
Atomization enthalpy at 298.15 K (kcal/mol): -1911.011516037
Atomization free energy at 298.15 K (kcal/mol): -1752.6577373601