Molecule SMILES: COC1C2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.90183, 1.28264, 1.09759
Dipole moment mu (Debye): 1.9747
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1145.8366
Zero-point vibrational energy (Hartree): 0.133826
Internal energy at 0 K (Hartree): -458.910237
Internal energy at 298.15 K (Hartree): -458.90137
Enthalpy at 298.15 K (Hartree): -458.900426
Free energy at 298.15 K (Hartree): -458.94405
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1652.6604131561
Atomization energy at 298.15 K (kcal/mol): -1662.205452555
Atomization enthalpy at 298.15 K (kcal/mol): -1671.688368563
Atomization free energy at 298.15 K (kcal/mol): -1537.482391224