Molecule SMILES: C1CC2COCC2=C1
Rotational constants A, B, C (GHz): 4.30572, 1.87513, 1.39651
Dipole moment mu (Debye): 1.5473
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 896.4386
Zero-point vibrational energy (Hartree): 0.156813
Internal energy at 0 K (Hartree): -347.815536
Internal energy at 298.15 K (Hartree): -347.808895
Enthalpy at 298.15 K (Hartree): -347.807951
Free energy at 298.15 K (Hartree): -347.846333
Heat capacity at 298.15 K (cal/mol K): 26.031
Atomization energy at 0 K (kcal/mol): -1770.091819907
Atomization energy at 298.15 K (kcal/mol): -1781.9228745931
Atomization enthalpy at 298.15 K (kcal/mol): -1791.999414115
Atomization free energy at 298.15 K (kcal/mol): -1649.2894348081