Molecule SMILES: c1c[nH]c2c1CC=CC2
Rotational constants A, B, C (GHz): 3.49499, 1.56083, 1.09328
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1079.582
Zero-point vibrational energy (Hartree): 0.151577
Internal energy at 0 K (Hartree): -364.871133
Internal energy at 298.15 K (Hartree): -364.864031
Enthalpy at 298.15 K (Hartree): -364.863087
Free energy at 298.15 K (Hartree): -364.902504
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1889.203068251
Atomization energy at 298.15 K (kcal/mol): -1900.7454687971
Atomization enthalpy at 298.15 K (kcal/mol): -1910.82138081
Atomization free energy at 298.15 K (kcal/mol): -1766.2671525521