Molecule SMILES: COC1C2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.95784, 1.12429, 0.96229
Dipole moment mu (Debye): 1.9467
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1312.3804
Zero-point vibrational energy (Hartree): 0.181892
Internal energy at 0 K (Hartree): -424.160027
Internal energy at 298.15 K (Hartree): -424.150765
Enthalpy at 298.15 K (Hartree): -424.149821
Free energy at 298.15 K (Hartree): -424.194433
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1945.3964992011
Atomization energy at 298.15 K (kcal/mol): -1958.2485110301
Atomization enthalpy at 298.15 K (kcal/mol): -1970.103411058
Atomization free energy at 298.15 K (kcal/mol): -1804.1046902341