Molecule SMILES: C1CC2C1C1OCC=C21
Rotational constants A, B, C (GHz): 3.37155, 1.56074, 1.39554
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 994.2438
Zero-point vibrational energy (Hartree): 0.161434
Internal energy at 0 K (Hartree): -385.839678
Internal energy at 298.15 K (Hartree): -385.832685
Enthalpy at 298.15 K (Hartree): -385.831741
Free energy at 298.15 K (Hartree): -385.870999
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1881.393091237
Atomization energy at 298.15 K (kcal/mol): -1893.8924430081
Atomization enthalpy at 298.15 K (kcal/mol): -1904.561351026
Atomization free energy at 298.15 K (kcal/mol): -1751.792402449