Molecule SMILES: CC1C2OC3C2C=CC13
Rotational constants A, B, C (GHz): 2.93737, 1.91575, 1.52638
Dipole moment mu (Debye): 1.5455
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 928.8294
Zero-point vibrational energy (Hartree): 0.162042
Internal energy at 0 K (Hartree): -385.870132
Internal energy at 298.15 K (Hartree): -385.86348
Enthalpy at 298.15 K (Hartree): -385.862536
Free energy at 298.15 K (Hartree): -385.900681
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1900.5032503231
Atomization energy at 298.15 K (kcal/mol): -1913.216582663
Atomization enthalpy at 298.15 K (kcal/mol): -1923.885490681
Atomization free energy at 298.15 K (kcal/mol): -1770.418124587