Molecule SMILES: CC1CCC=CCC=C1
Rotational constants A, B, C (GHz): 2.38411, 1.41603, 1.04831
Dipole moment mu (Debye): 0.3836
Isotropic polarizability alpha (Bohr^3): 92.27
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1257.4593
Zero-point vibrational energy (Hartree): 0.20767
Internal energy at 0 K (Hartree): -351.160895
Internal energy at 298.15 K (Hartree): -351.151929
Enthalpy at 298.15 K (Hartree): -351.150984
Free energy at 298.15 K (Hartree): -351.19452
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -2218.950262625
Atomization energy at 298.15 K (kcal/mol): -2233.7663776241
Atomization enthalpy at 298.15 K (kcal/mol): -2246.806642153
Atomization free energy at 298.15 K (kcal/mol): -2064.3094547011