Molecule SMILES: CC1CC2=C(N1)C=NO2
Rotational constants A, B, C (GHz): 3.91607, 1.32671, 1.11464
Dipole moment mu (Debye): 4.0136
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1093.3746
Zero-point vibrational energy (Hartree): 0.138593
Internal energy at 0 K (Hartree): -417.990791
Internal energy at 298.15 K (Hartree): -417.983505
Enthalpy at 298.15 K (Hartree): -417.98256
Free energy at 298.15 K (Hartree): -418.022728
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1679.0095160661
Atomization energy at 298.15 K (kcal/mol): -1689.546647194
Atomization enthalpy at 298.15 K (kcal/mol): -1699.028935693
Atomization free energy at 298.15 K (kcal/mol): -1562.550120756