Molecule SMILES: OCC1C=CC2CC12O
Rotational constants A, B, C (GHz): 2.52592, 1.59379, 1.19363
Dipole moment mu (Debye): 2.7467
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1078.0667
Zero-point vibrational energy (Hartree): 0.159338
Internal energy at 0 K (Hartree): -423.01145
Internal energy at 298.15 K (Hartree): -423.00307
Enthalpy at 298.15 K (Hartree): -423.002126
Free energy at 298.15 K (Hartree): -423.044046
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1852.5057144221
Atomization energy at 298.15 K (kcal/mol): -1864.134083701
Atomization enthalpy at 298.15 K (kcal/mol): -1874.802991719
Atomization free energy at 298.15 K (kcal/mol): -1723.4490759371