Molecule SMILES: CC12C3CC1C=CC2O3
Rotational constants A, B, C (GHz): 2.24212, 1.94097, 1.90253
Dipole moment mu (Debye): 1.8956
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 916.1699
Zero-point vibrational energy (Hartree): 0.160969
Internal energy at 0 K (Hartree): -385.870831
Internal energy at 298.15 K (Hartree): -385.863721
Enthalpy at 298.15 K (Hartree): -385.862777
Free energy at 298.15 K (Hartree): -385.901837
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1900.9418791141
Atomization energy at 298.15 K (kcal/mol): -1913.3678123321
Atomization enthalpy at 298.15 K (kcal/mol): -1924.03672035
Atomization free energy at 298.15 K (kcal/mol): -1771.1435249911