Molecule SMILES: CC1CC2CC1C2(C)O
Rotational constants A, B, C (GHz): 2.45793, 1.62579, 1.3393
Dipole moment mu (Debye): 1.4965
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1103.3397
Zero-point vibrational energy (Hartree): 0.206616
Internal energy at 0 K (Hartree): -388.288312
Internal energy at 298.15 K (Hartree): -388.279525
Enthalpy at 298.15 K (Hartree): -388.278581
Free energy at 298.15 K (Hartree): -388.320703
Heat capacity at 298.15 K (cal/mol K): 35.989
Atomization energy at 0 K (kcal/mol): -2162.2297241151
Atomization energy at 298.15 K (kcal/mol): -2177.1575357161
Atomization enthalpy at 298.15 K (kcal/mol): -2190.198427754
Atomization free energy at 298.15 K (kcal/mol): -2006.5585464131