Molecule SMILES: CC1OCC=CCC=C1
Rotational constants A, B, C (GHz): 2.50357, 1.51411, 1.08914
Dipole moment mu (Debye): 0.8836
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1185.0036
Zero-point vibrational energy (Hartree): 0.183277
Internal energy at 0 K (Hartree): -387.086661
Internal energy at 298.15 K (Hartree): -387.077991
Enthalpy at 298.15 K (Hartree): -387.077047
Free energy at 298.15 K (Hartree): -387.120135
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -2036.03452667
Atomization energy at 298.15 K (kcal/mol): -2049.258651336
Atomization enthalpy at 298.15 K (kcal/mol): -2061.113551364
Atomization free energy at 298.15 K (kcal/mol): -1894.413902987