Molecule SMILES: CC1CC2(C)OC2C1O
Rotational constants A, B, C (GHz): 2.76596, 1.42283, 1.09393
Dipole moment mu (Debye): 2.6102
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1181.5135
Zero-point vibrational energy (Hartree): 0.182115
Internal energy at 0 K (Hartree): -424.230397
Internal energy at 298.15 K (Hartree): -424.221437
Enthalpy at 298.15 K (Hartree): -424.220493
Free energy at 298.15 K (Hartree): -424.263714
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1989.5543075311
Atomization energy at 298.15 K (kcal/mol): -2002.595827078
Atomization enthalpy at 298.15 K (kcal/mol): -2014.450727106
Atomization free energy at 298.15 K (kcal/mol): -1847.5791412631