Molecule SMILES: CC1=CCC=CCC=C1
Rotational constants A, B, C (GHz): 2.45922, 1.43678, 1.03371
Dipole moment mu (Debye): 0.2087
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1238.8539
Zero-point vibrational energy (Hartree): 0.18359
Internal energy at 0 K (Hartree): -349.960397
Internal energy at 298.15 K (Hartree): -349.95158
Enthalpy at 298.15 K (Hartree): -349.950636
Free energy at 298.15 K (Hartree): -349.994603
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -2093.478583057
Atomization energy at 298.15 K (kcal/mol): -2106.6110914091
Atomization enthalpy at 298.15 K (kcal/mol): -2118.465991437
Atomization free energy at 298.15 K (kcal/mol): -1952.573319634