Molecule SMILES: CC1=C(C)C(CN1)=NO
Rotational constants A, B, C (GHz): 2.96231, 1.22511, 0.88206
Dipole moment mu (Debye): 2.2519
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1310.2734
Zero-point vibrational energy (Hartree): 0.158339
Internal energy at 0 K (Hartree): -419.197326
Internal energy at 298.15 K (Hartree): -419.187735
Enthalpy at 298.15 K (Hartree): -419.186791
Free energy at 298.15 K (Hartree): -419.231446
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -1808.269467467
Atomization energy at 298.15 K (kcal/mol): -1819.137295838
Atomization enthalpy at 298.15 K (kcal/mol): -1829.8062038561
Atomization free energy at 298.15 K (kcal/mol): -1679.8089625321