Molecule SMILES: C1CC1c2c(nno2)N
Rotational constants A, B, C (GHz): 3.09312, 1.31957, 1.00286
Dipole moment mu (Debye): 3.3687
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1165.0241
Zero-point vibrational energy (Hartree): 0.124421
Internal energy at 0 K (Hartree): -434.032436
Internal energy at 298.15 K (Hartree): -434.024162
Enthalpy at 298.15 K (Hartree): -434.023218
Free energy at 298.15 K (Hartree): -434.066156
Heat capacity at 298.15 K (cal/mol K): 30.067
Atomization energy at 0 K (kcal/mol): -1556.537957027
Atomization energy at 298.15 K (kcal/mol): -1565.56592901
Atomization enthalpy at 298.15 K (kcal/mol): -1574.455849013
Atomization free energy at 298.15 K (kcal/mol): -1447.574784231