Molecule SMILES: CC1(C=CCCCO1)C
Rotational constants A, B, C (GHz): 2.50483, 1.37621, 1.1402
Dipole moment mu (Debye): 1.089
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1225.2126
Zero-point vibrational energy (Hartree): 0.205804
Internal energy at 0 K (Hartree): -388.301647
Internal energy at 298.15 K (Hartree): -388.292323
Enthalpy at 298.15 K (Hartree): -388.291379
Free energy at 298.15 K (Hartree): -388.335268
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -2170.5975566301
Atomization energy at 298.15 K (kcal/mol): -2185.188395898
Atomization enthalpy at 298.15 K (kcal/mol): -2198.229287936
Atomization free energy at 298.15 K (kcal/mol): -2015.698214998