Molecule SMILES: CCC1=CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.80156, 1.20756, 1.10053
Dipole moment mu (Debye): 0.3254
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1209.3877
Zero-point vibrational energy (Hartree): 0.184356
Internal energy at 0 K (Hartree): -349.934356
Internal energy at 298.15 K (Hartree): -349.926546
Enthalpy at 298.15 K (Hartree): -349.925602
Free energy at 298.15 K (Hartree): -349.966789
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -2077.137621188
Atomization energy at 298.15 K (kcal/mol): -2090.902031103
Atomization enthalpy at 298.15 K (kcal/mol): -2102.756931131
Atomization free energy at 298.15 K (kcal/mol): -1935.1197843081