Molecule SMILES: CC1C2CC1(C)C2(C)O
Rotational constants A, B, C (GHz): 2.35307, 1.40758, 1.3194
Dipole moment mu (Debye): 1.2641
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1167.6757
Zero-point vibrational energy (Hartree): 0.203895
Internal energy at 0 K (Hartree): -388.249543
Internal energy at 298.15 K (Hartree): -388.239659
Enthalpy at 298.15 K (Hartree): -388.238715
Free energy at 298.15 K (Hartree): -388.283188
Heat capacity at 298.15 K (cal/mol K): 38.612
Atomization energy at 0 K (kcal/mol): -2137.9018276941
Atomization energy at 298.15 K (kcal/mol): -2152.1412619221
Atomization enthalpy at 298.15 K (kcal/mol): -2165.18215396
Atomization free energy at 298.15 K (kcal/mol): -1983.0175462781