Molecule SMILES: CC1C2OCC=CC12O
Rotational constants A, B, C (GHz): 2.16419, 1.73372, 1.37994
Dipole moment mu (Debye): 1.8316
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1042.9722
Zero-point vibrational energy (Hartree): 0.158885
Internal energy at 0 K (Hartree): -423.00734
Internal energy at 298.15 K (Hartree): -422.998859
Enthalpy at 298.15 K (Hartree): -422.997915
Free energy at 298.15 K (Hartree): -423.039956
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1849.9266524321
Atomization energy at 298.15 K (kcal/mol): -1861.491643302
Atomization enthalpy at 298.15 K (kcal/mol): -1872.16055132
Atomization free energy at 298.15 K (kcal/mol): -1720.882564127