Molecule SMILES: CC1C2CC1C1OC1C2
Rotational constants A, B, C (GHz): 2.86226, 1.55537, 1.4224
Dipole moment mu (Debye): 1.702
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3483
Electronic spatial extent r2 (Bohr^2): 1036.7585
Zero-point vibrational energy (Hartree): 0.185081
Internal energy at 0 K (Hartree): -387.074849
Internal energy at 298.15 K (Hartree): -387.067469
Enthalpy at 298.15 K (Hartree): -387.066525
Free energy at 298.15 K (Hartree): -387.106101
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -2028.622390362
Atomization energy at 298.15 K (kcal/mol): -2042.6560016381
Atomization enthalpy at 298.15 K (kcal/mol): -2054.510901666
Atomization free energy at 298.15 K (kcal/mol): -1885.6074416811