Molecule SMILES: C1OC2C1C21CCC=C1
Rotational constants A, B, C (GHz): 4.0227, 1.27459, 1.13794
Dipole moment mu (Debye): 1.4579
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1116.7086
Zero-point vibrational energy (Hartree): 0.160791
Internal energy at 0 K (Hartree): -385.853377
Internal energy at 298.15 K (Hartree): -385.845982
Enthalpy at 298.15 K (Hartree): -385.845037
Free energy at 298.15 K (Hartree): -385.885389
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1889.9893370281
Atomization energy at 298.15 K (kcal/mol): -1902.236430181
Atomization enthalpy at 298.15 K (kcal/mol): -1912.90471069
Atomization free energy at 298.15 K (kcal/mol): -1760.822256959