Molecule SMILES: CC1(CN1)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.73816, 1.25286, 1.05468
Dipole moment mu (Debye): 4.7584
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1124.7671
Zero-point vibrational energy (Hartree): 0.124122
Internal energy at 0 K (Hartree): -434.021813
Internal energy at 298.15 K (Hartree): -434.013903
Enthalpy at 298.15 K (Hartree): -434.012958
Free energy at 298.15 K (Hartree): -434.054743
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1549.87192892
Atomization energy at 298.15 K (kcal/mol): -1559.1283141791
Atomization enthalpy at 298.15 K (kcal/mol): -1568.017606673
Atomization free energy at 298.15 K (kcal/mol): -1440.413024014