Molecule SMILES: OC1CC(C=C1)C1CO1
Rotational constants A, B, C (GHz): 4.3532, 0.98165, 0.91184
Dipole moment mu (Debye): 2.6027
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1307.8312
Zero-point vibrational energy (Hartree): 0.159605
Internal energy at 0 K (Hartree): -423.004653
Internal energy at 298.15 K (Hartree): -422.996191
Enthalpy at 298.15 K (Hartree): -422.995247
Free energy at 298.15 K (Hartree): -423.038639
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1848.2405357491
Atomization energy at 298.15 K (kcal/mol): -1859.8174492901
Atomization enthalpy at 298.15 K (kcal/mol): -1870.486357308
Atomization free energy at 298.15 K (kcal/mol): -1720.0561347741