Molecule SMILES: CC1=CCc2c1cno2
Rotational constants A, B, C (GHz): 3.20161, 1.58351, 1.07355
Dipole moment mu (Debye): 3.358
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1075.4544
Zero-point vibrational energy (Hartree): 0.125688
Internal energy at 0 K (Hartree): -400.75326
Internal energy at 298.15 K (Hartree): -400.746082
Enthalpy at 298.15 K (Hartree): -400.745137
Free energy at 298.15 K (Hartree): -400.784756
Heat capacity at 298.15 K (cal/mol K): 27.824
Atomization energy at 0 K (kcal/mol): -1678.9034670451
Atomization energy at 298.15 K (kcal/mol): -1688.6204439101
Atomization enthalpy at 298.15 K (kcal/mol): -1697.509736404
Atomization free energy at 298.15 K (kcal/mol): -1569.1609280711