Molecule SMILES: CN=C1CNC(=O)N1
Rotational constants A, B, C (GHz): 4.61906, 1.49152, 1.1444
Dipole moment mu (Debye): 1.4369
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 998.6424
Zero-point vibrational energy (Hartree): 0.12008
Internal energy at 0 K (Hartree): -396.041858
Internal energy at 298.15 K (Hartree): -396.033957
Enthalpy at 298.15 K (Hartree): -396.033013
Free energy at 298.15 K (Hartree): -396.074528
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1466.298397773
Atomization energy at 298.15 K (kcal/mol): -1474.67125036
Atomization enthalpy at 298.15 K (kcal/mol): -1482.968801867
Atomization free energy at 298.15 K (kcal/mol): -1365.803458932