Molecule SMILES: OC1C=CCC=CC=C1
Rotational constants A, B, C (GHz): 2.4276, 1.55131, 1.07145
Dipole moment mu (Debye): 1.6518
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1148.4266
Zero-point vibrational energy (Hartree): 0.159912
Internal energy at 0 K (Hartree): -385.883389
Internal energy at 298.15 K (Hartree): -385.8751
Enthalpy at 298.15 K (Hartree): -385.874156
Free energy at 298.15 K (Hartree): -385.916051
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1908.8221371361
Atomization energy at 298.15 K (kcal/mol): -1920.508237243
Atomization enthalpy at 298.15 K (kcal/mol): -1931.177145261
Atomization free energy at 298.15 K (kcal/mol): -1780.062937917