Molecule SMILES: C1OCC2C=CCC12
Rotational constants A, B, C (GHz): 3.59523, 2.1898, 1.68364
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 818.7806
Zero-point vibrational energy (Hartree): 0.157329
Internal energy at 0 K (Hartree): -347.821623
Internal energy at 298.15 K (Hartree): -347.815163
Enthalpy at 298.15 K (Hartree): -347.814219
Free energy at 298.15 K (Hartree): -347.852591
Heat capacity at 298.15 K (cal/mol K): 25.418
Atomization energy at 0 K (kcal/mol): -1773.91146719
Atomization energy at 298.15 K (kcal/mol): -1785.856101005
Atomization enthalpy at 298.15 K (kcal/mol): -1795.932640527
Atomization free energy at 298.15 K (kcal/mol): -1653.21638613