Molecule SMILES: C1OCC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.30014, 1.97592, 1.60101
Dipole moment mu (Debye): 1.2593
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 968.8185
Zero-point vibrational energy (Hartree): 0.187123
Internal energy at 0 K (Hartree): -387.114738
Internal energy at 298.15 K (Hartree): -387.107715
Enthalpy at 298.15 K (Hartree): -387.106771
Free energy at 298.15 K (Hartree): -387.145704
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -2053.653096863
Atomization energy at 298.15 K (kcal/mol): -2067.9107288521
Atomization enthalpy at 298.15 K (kcal/mol): -2079.76562888
Atomization free energy at 298.15 K (kcal/mol): -1910.4586806081