Molecule SMILES: C1OC2C1C1C=CCC21
Rotational constants A, B, C (GHz): 2.91459, 1.76455, 1.62366
Dipole moment mu (Debye): 1.5301
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 925.985
Zero-point vibrational energy (Hartree): 0.162376
Internal energy at 0 K (Hartree): -385.862739
Internal energy at 298.15 K (Hartree): -385.856054
Enthalpy at 298.15 K (Hartree): -385.85511
Free energy at 298.15 K (Hartree): -385.893758
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1895.864076286
Atomization energy at 298.15 K (kcal/mol): -1908.5567008291
Atomization enthalpy at 298.15 K (kcal/mol): -1919.225608847
Atomization free energy at 298.15 K (kcal/mol): -1766.07387978