Molecule SMILES: OCC1=CC2CC1C2O
Rotational constants A, B, C (GHz): 3.9674, 1.01975, 0.97866
Dipole moment mu (Debye): 1.0119
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1267.0469
Zero-point vibrational energy (Hartree): 0.159268
Internal energy at 0 K (Hartree): -422.981271
Internal energy at 298.15 K (Hartree): -422.972792
Enthalpy at 298.15 K (Hartree): -422.971848
Free energy at 298.15 K (Hartree): -423.014423
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1833.5681203111
Atomization energy at 298.15 K (kcal/mol): -1845.1343661991
Atomization enthalpy at 298.15 K (kcal/mol): -1855.803274217
Atomization free energy at 298.15 K (kcal/mol): -1704.8603768301