Molecule SMILES: CN1CC1C1=NOC=N1
Rotational constants A, B, C (GHz): 3.95078, 1.15124, 1.0822
Dipole moment mu (Debye): 0.9301
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1139.7568
Zero-point vibrational energy (Hartree): 0.125236
Internal energy at 0 K (Hartree): -434.030544
Internal energy at 298.15 K (Hartree): -434.022885
Enthalpy at 298.15 K (Hartree): -434.021941
Free energy at 298.15 K (Hartree): -434.063469
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1555.350709999
Atomization energy at 298.15 K (kcal/mol): -1564.764600017
Atomization enthalpy at 298.15 K (kcal/mol): -1573.6545200201
Atomization free energy at 298.15 K (kcal/mol): -1445.888667548