Molecule SMILES: CC1C=C2COC2C1O
Rotational constants A, B, C (GHz): 3.18178, 1.43854, 1.1665
Dipole moment mu (Debye): 2.5032
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1098.2909
Zero-point vibrational energy (Hartree): 0.159042
Internal energy at 0 K (Hartree): -422.981761
Internal energy at 298.15 K (Hartree): -422.973441
Enthalpy at 298.15 K (Hartree): -422.972497
Free energy at 298.15 K (Hartree): -423.014351
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1833.8755997211
Atomization energy at 298.15 K (kcal/mol): -1845.54161954
Atomization enthalpy at 298.15 K (kcal/mol): -1856.210527558
Atomization free energy at 298.15 K (kcal/mol): -1704.815196182