Molecule SMILES: CC1C=CCC=CC1C
Rotational constants A, B, C (GHz): 2.22703, 1.49505, 1.11611
Dipole moment mu (Debye): 0.2101
Isotropic polarizability alpha (Bohr^3): 92.84
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1231.4546
Zero-point vibrational energy (Hartree): 0.206492
Internal energy at 0 K (Hartree): -351.168688
Internal energy at 298.15 K (Hartree): -351.159342
Enthalpy at 298.15 K (Hartree): -351.158398
Free energy at 298.15 K (Hartree): -351.202972
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -2223.840440262
Atomization energy at 298.15 K (kcal/mol): -2238.4181018411
Atomization enthalpy at 298.15 K (kcal/mol): -2251.458993879
Atomization free energy at 298.15 K (kcal/mol): -2069.613160769