Molecule SMILES: CC1CC1C1=CN=NO1
Rotational constants A, B, C (GHz): 3.77779, 1.14262, 1.04199
Dipole moment mu (Debye): 4.2886
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1182.0983
Zero-point vibrational energy (Hartree): 0.135962
Internal energy at 0 K (Hartree): -417.981913
Internal energy at 298.15 K (Hartree): -417.973924
Enthalpy at 298.15 K (Hartree): -417.97298
Free energy at 298.15 K (Hartree): -418.01492
Heat capacity at 298.15 K (cal/mol K): 29.845
Atomization energy at 0 K (kcal/mol): -1673.4384911641
Atomization energy at 298.15 K (kcal/mol): -1683.5344834651
Atomization enthalpy at 298.15 K (kcal/mol): -1693.0173994731
Atomization free energy at 298.15 K (kcal/mol): -1557.6505304841