Molecule SMILES: ON=C1CNC1C1CN1
Rotational constants A, B, C (GHz): 3.36293, 1.0546, 0.90942
Dipole moment mu (Debye): 2.8504
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1300.5501
Zero-point vibrational energy (Hartree): 0.148202
Internal energy at 0 K (Hartree): -435.162406
Internal energy at 298.15 K (Hartree): -435.153787
Enthalpy at 298.15 K (Hartree): -435.152843
Free energy at 298.15 K (Hartree): -435.196237
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1637.752681843
Atomization energy at 298.15 K (kcal/mol): -1648.3412687091
Atomization enthalpy at 298.15 K (kcal/mol): -1658.417180722
Atomization free energy at 298.15 K (kcal/mol): -1515.488200774