Molecule SMILES: COCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.31376, 1.00175, 0.89896
Dipole moment mu (Debye): 2.3347
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1340.17
Zero-point vibrational energy (Hartree): 0.158364
Internal energy at 0 K (Hartree): -423.000867
Internal energy at 298.15 K (Hartree): -422.992282
Enthalpy at 298.15 K (Hartree): -422.991337
Free energy at 298.15 K (Hartree): -423.034575
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1845.8647866751
Atomization energy at 298.15 K (kcal/mol): -1857.364516609
Atomization enthalpy at 298.15 K (kcal/mol): -1868.032797118
Atomization free energy at 298.15 K (kcal/mol): -1717.5059381981