Molecule SMILES: OCC1C2C=CC1C2O
Rotational constants A, B, C (GHz): 2.56329, 1.37681, 1.12303
Dipole moment mu (Debye): 2.2523
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1142.3748
Zero-point vibrational energy (Hartree): 0.159619
Internal energy at 0 K (Hartree): -422.976457
Internal energy at 298.15 K (Hartree): -422.968188
Enthalpy at 298.15 K (Hartree): -422.967244
Free energy at 298.15 K (Hartree): -423.009186
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1830.5472919851
Atomization energy at 298.15 K (kcal/mol): -1842.2453147631
Atomization enthalpy at 298.15 K (kcal/mol): -1852.914222781
Atomization free energy at 298.15 K (kcal/mol): -1701.5741121971