Molecule SMILES: CC1=CCc2c1c[nH]c2
Rotational constants A, B, C (GHz): 3.07194, 1.59277, 1.06265
Dipole moment mu (Debye): 1.6955
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1115.0701
Zero-point vibrational energy (Hartree): 0.150223
Internal energy at 0 K (Hartree): -364.866004
Internal energy at 298.15 K (Hartree): -364.858415
Enthalpy at 298.15 K (Hartree): -364.857471
Free energy at 298.15 K (Hartree): -364.897661
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -1885.98457459
Atomization energy at 298.15 K (kcal/mol): -1897.2213782531
Atomization enthalpy at 298.15 K (kcal/mol): -1907.297290266
Atomization free energy at 298.15 K (kcal/mol): -1763.2281264651