Molecule SMILES: OC1CCC2=C1OC=C2
Rotational constants A, B, C (GHz): 2.93614, 1.60691, 1.1381
Dipole moment mu (Debye): 2.1428
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1056.8244
Zero-point vibrational energy (Hartree): 0.138472
Internal energy at 0 K (Hartree): -421.85525
Internal energy at 298.15 K (Hartree): -421.847885
Enthalpy at 298.15 K (Hartree): -421.846941
Free energy at 298.15 K (Hartree): -421.887232
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1754.8314285361
Atomization energy at 298.15 K (kcal/mol): -1765.3196139621
Atomization enthalpy at 298.15 K (kcal/mol): -1774.80252997
Atomization free energy at 298.15 K (kcal/mol): -1638.760461297