Molecule SMILES: CN=C(C=O)N
Rotational constants A, B, C (GHz): 9.49914, 2.31209, 1.88308
Dipole moment mu (Debye): 2.7489
Isotropic polarizability alpha (Bohr^3): 50.95
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 629.4902
Zero-point vibrational energy (Hartree): 0.095327
Internal energy at 0 K (Hartree): -302.564379
Internal energy at 298.15 K (Hartree): -302.557593
Enthalpy at 298.15 K (Hartree): -302.556649
Free energy at 298.15 K (Hartree): -302.594563
Heat capacity at 298.15 K (cal/mol K): 23.292
Atomization energy at 0 K (kcal/mol): -1123.318921116
Atomization energy at 298.15 K (kcal/mol): -1129.725160497
Atomization enthalpy at 298.15 K (kcal/mol): -1136.244979007
Atomization free energy at 298.15 K (kcal/mol): -1046.511819516