Molecule SMILES: CC1C2CC1(O)C21CO1
Rotational constants A, B, C (GHz): 2.79164, 1.42398, 1.27128
Dipole moment mu (Debye): 2.6767
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1087.351
Zero-point vibrational energy (Hartree): 0.157951
Internal energy at 0 K (Hartree): -422.948531
Internal energy at 298.15 K (Hartree): -422.940053
Enthalpy at 298.15 K (Hartree): -422.939108
Free energy at 298.15 K (Hartree): -422.981049
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1813.0234756511
Atomization energy at 298.15 K (kcal/mol): -1824.590349048
Atomization enthalpy at 298.15 K (kcal/mol): -1835.258629557
Atomization free energy at 298.15 K (kcal/mol): -1683.917891464