Molecule SMILES: C1CC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.65392, 2.61093, 2.56995
Dipole moment mu (Debye): 1.5082
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 731.5965
Zero-point vibrational energy (Hartree): 0.157889
Internal energy at 0 K (Hartree): -347.816037
Internal energy at 298.15 K (Hartree): -347.809937
Enthalpy at 298.15 K (Hartree): -347.808993
Free energy at 298.15 K (Hartree): -347.845849
Heat capacity at 298.15 K (cal/mol K): 25.404
Atomization energy at 0 K (kcal/mol): -1770.406201916
Atomization energy at 298.15 K (kcal/mol): -1782.576738971
Atomization enthalpy at 298.15 K (kcal/mol): -1792.653278493
Atomization free energy at 298.15 K (kcal/mol): -1648.985720452