Molecule SMILES: C1CC2OCCC=C2C1
Rotational constants A, B, C (GHz): 3.22487, 1.43496, 1.06329
Dipole moment mu (Debye): 1.1165
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1171.0302
Zero-point vibrational energy (Hartree): 0.1859
Internal energy at 0 K (Hartree): -387.116938
Internal energy at 298.15 K (Hartree): -387.109291
Enthalpy at 298.15 K (Hartree): -387.108346
Free energy at 298.15 K (Hartree): -387.149094
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -2055.0336166631
Atomization energy at 298.15 K (kcal/mol): -2068.899683036
Atomization enthalpy at 298.15 K (kcal/mol): -2080.753955555
Atomization free energy at 298.15 K (kcal/mol): -1912.585936118