Molecule SMILES: OC12CC(C=C1)C1OC21
Rotational constants A, B, C (GHz): 2.62971, 2.00754, 1.70667
Dipole moment mu (Debye): 2.3492
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 865.3652
Zero-point vibrational energy (Hartree): 0.137099
Internal energy at 0 K (Hartree): -421.790111
Internal energy at 298.15 K (Hartree): -421.78347
Enthalpy at 298.15 K (Hartree): -421.782526
Free energy at 298.15 K (Hartree): -421.82051
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1713.9561197851
Atomization energy at 298.15 K (kcal/mol): -1724.8986217271
Atomization enthalpy at 298.15 K (kcal/mol): -1734.381537735
Atomization free energy at 298.15 K (kcal/mol): -1596.8918057991