Molecule SMILES: C1CC(N1)C1=NC=NO1
Rotational constants A, B, C (GHz): 5.06142, 1.04713, 0.99918
Dipole moment mu (Debye): 2.8253
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1199.0316
Zero-point vibrational energy (Hartree): 0.126988
Internal energy at 0 K (Hartree): -434.04041
Internal energy at 298.15 K (Hartree): -434.033111
Enthalpy at 298.15 K (Hartree): -434.032167
Free energy at 298.15 K (Hartree): -434.073424
Heat capacity at 298.15 K (cal/mol K): 26.55
Atomization energy at 0 K (kcal/mol): -1561.541713793
Atomization energy at 298.15 K (kcal/mol): -1571.1815070511
Atomization enthalpy at 298.15 K (kcal/mol): -1580.071427054
Atomization free energy at 298.15 K (kcal/mol): -1452.135519643