Molecule SMILES: CC1CC=CCCC1O
Rotational constants A, B, C (GHz): 2.2004, 1.52218, 1.09367
Dipole moment mu (Debye): 1.3837
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1210.2407
Zero-point vibrational energy (Hartree): 0.207032
Internal energy at 0 K (Hartree): -388.305232
Internal energy at 298.15 K (Hartree): -388.295995
Enthalpy at 298.15 K (Hartree): -388.295051
Free energy at 298.15 K (Hartree): -388.338618
Heat capacity at 298.15 K (cal/mol K): 36.326
Atomization energy at 0 K (kcal/mol): -2172.8471763951
Atomization energy at 298.15 K (kcal/mol): -2187.4926089461
Atomization enthalpy at 298.15 K (kcal/mol): -2200.533500984
Atomization free energy at 298.15 K (kcal/mol): -2017.8003701481