Molecule SMILES: CCCC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.32477, 0.88462, 0.86255
Dipole moment mu (Debye): 1.4457
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1491.8519
Zero-point vibrational energy (Hartree): 0.207118
Internal energy at 0 K (Hartree): -388.2785
Internal energy at 298.15 K (Hartree): -388.269848
Enthalpy at 298.15 K (Hartree): -388.268904
Free energy at 298.15 K (Hartree): -388.312218
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -2156.0726058071
Atomization energy at 298.15 K (kcal/mol): -2171.0851311231
Atomization enthalpy at 298.15 K (kcal/mol): -2184.126023161
Atomization free energy at 298.15 K (kcal/mol): -2001.234132548