Molecule SMILES: C1C2CCCOC1C=C2
Rotational constants A, B, C (GHz): 2.23754, 2.04785, 1.49148
Dipole moment mu (Debye): 1.4507
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 985.9926
Zero-point vibrational energy (Hartree): 0.186525
Internal energy at 0 K (Hartree): -387.103837
Internal energy at 298.15 K (Hartree): -387.096672
Enthalpy at 298.15 K (Hartree): -387.095728
Free energy at 298.15 K (Hartree): -387.1349
Heat capacity at 298.15 K (cal/mol K): 30.217
Atomization energy at 0 K (kcal/mol): -2046.812621254
Atomization energy at 298.15 K (kcal/mol): -2060.9811469651
Atomization enthalpy at 298.15 K (kcal/mol): -2072.836046993
Atomization free energy at 298.15 K (kcal/mol): -1903.6790733721