Molecule SMILES: CC1C2CC2(O)C1(C)C
Rotational constants A, B, C (GHz): 2.06985, 1.66209, 1.27585
Dipole moment mu (Debye): 1.4514
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1147.1094
Zero-point vibrational energy (Hartree): 0.203798
Internal energy at 0 K (Hartree): -388.270106
Internal energy at 298.15 K (Hartree): -388.260293
Enthalpy at 298.15 K (Hartree): -388.259349
Free energy at 298.15 K (Hartree): -388.30349
Heat capacity at 298.15 K (cal/mol K): 38.863
Atomization energy at 0 K (kcal/mol): -2150.805295261
Atomization energy at 298.15 K (kcal/mol): -2165.0892826281
Atomization enthalpy at 298.15 K (kcal/mol): -2178.130174666
Atomization free energy at 298.15 K (kcal/mol): -1995.7572339961