Molecule SMILES: O=C1NC=C(N1)C1CN1
Rotational constants A, B, C (GHz): 4.99077, 0.98377, 0.86497
Dipole moment mu (Debye): 3.6657
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1288.7203
Zero-point vibrational energy (Hartree): 0.126811
Internal energy at 0 K (Hartree): -434.094999
Internal energy at 298.15 K (Hartree): -434.087089
Enthalpy at 298.15 K (Hartree): -434.086145
Free energy at 298.15 K (Hartree): -434.127979
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1595.796802594
Atomization energy at 298.15 K (kcal/mol): -1605.053187853
Atomization enthalpy at 298.15 K (kcal/mol): -1613.943107856
Atomization free energy at 298.15 K (kcal/mol): -1486.369273138