Molecule SMILES: CC1C2C(C1C)C2(C)O
Rotational constants A, B, C (GHz): 2.75285, 1.15096, 1.05523
Dipole moment mu (Debye): 1.332
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1308.1314
Zero-point vibrational energy (Hartree): 0.203664
Internal energy at 0 K (Hartree): -388.265301
Internal energy at 298.15 K (Hartree): -388.255381
Enthalpy at 298.15 K (Hartree): -388.254437
Free energy at 298.15 K (Hartree): -388.299112
Heat capacity at 298.15 K (cal/mol K): 38.654
Atomization energy at 0 K (kcal/mol): -2147.7901145161
Atomization energy at 298.15 K (kcal/mol): -2162.0069584201
Atomization enthalpy at 298.15 K (kcal/mol): -2175.047850458
Atomization free energy at 298.15 K (kcal/mol): -1993.0099995941