Molecule SMILES: OC1CC2OC2CC=C1
Rotational constants A, B, C (GHz): 2.73125, 1.42443, 1.0268
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1157.6309
Zero-point vibrational energy (Hartree): 0.160586
Internal energy at 0 K (Hartree): -423.008965
Internal energy at 298.15 K (Hartree): -423.001007
Enthalpy at 298.15 K (Hartree): -423.000063
Free energy at 298.15 K (Hartree): -423.041325
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1850.946354557
Atomization energy at 298.15 K (kcal/mol): -1862.8395326341
Atomization enthalpy at 298.15 K (kcal/mol): -1873.508440652
Atomization free energy at 298.15 K (kcal/mol): -1721.741623948