Molecule SMILES: CC1OC2CC1C2(C)C
Rotational constants A, B, C (GHz): 2.4917, 1.6163, 1.32482
Dipole moment mu (Debye): 1.4888
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1109.9471
Zero-point vibrational energy (Hartree): 0.20617
Internal energy at 0 K (Hartree): -388.273011
Internal energy at 298.15 K (Hartree): -388.264235
Enthalpy at 298.15 K (Hartree): -388.26329
Free energy at 298.15 K (Hartree): -388.305489
Heat capacity at 298.15 K (cal/mol K): 35.727
Atomization energy at 0 K (kcal/mol): -2152.628208906
Atomization energy at 298.15 K (kcal/mol): -2167.562923106
Atomization enthalpy at 298.15 K (kcal/mol): -2180.603187635
Atomization free energy at 298.15 K (kcal/mol): -1997.011624487