Molecule SMILES: CC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.82073, 2.27423, 1.6841
Dipole moment mu (Debye): 0.2683
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 858.8287
Zero-point vibrational energy (Hartree): 0.155964
Internal energy at 0 K (Hartree): -310.689698
Internal energy at 298.15 K (Hartree): -310.682514
Enthalpy at 298.15 K (Hartree): -310.68157
Free energy at 298.15 K (Hartree): -310.720638
Heat capacity at 298.15 K (cal/mol K): 28.436
Atomization energy at 0 K (kcal/mol): -1827.8031951281
Atomization energy at 298.15 K (kcal/mol): -1839.2941399361
Atomization enthalpy at 298.15 K (kcal/mol): -1849.370679458
Atomization free energy at 298.15 K (kcal/mol): -1707.3465674881