Molecule SMILES: CC1(CN1)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.71104, 1.27212, 1.07936
Dipole moment mu (Debye): 2.0199
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1114.4945
Zero-point vibrational energy (Hartree): 0.125258
Internal energy at 0 K (Hartree): -434.040303
Internal energy at 298.15 K (Hartree): -434.032554
Enthalpy at 298.15 K (Hartree): -434.03161
Free energy at 298.15 K (Hartree): -434.07331
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1561.47457033
Atomization energy at 298.15 K (kcal/mol): -1570.831984538
Atomization enthalpy at 298.15 K (kcal/mol): -1579.721904541
Atomization free energy at 298.15 K (kcal/mol): -1452.063983617