Molecule SMILES: CC1=CC=CCC=C1
Rotational constants A, B, C (GHz): 3.58189, 1.8919, 1.34135
Dipole moment mu (Debye): 0.2419
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 949.5587
Zero-point vibrational energy (Hartree): 0.155291
Internal energy at 0 K (Hartree): -310.695403
Internal energy at 298.15 K (Hartree): -310.688046
Enthalpy at 298.15 K (Hartree): -310.687102
Free energy at 298.15 K (Hartree): -310.726602
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1831.383133973
Atomization energy at 298.15 K (kcal/mol): -1842.765519724
Atomization enthalpy at 298.15 K (kcal/mol): -1852.842059246
Atomization free energy at 298.15 K (kcal/mol): -1711.0890311641