Molecule SMILES: CN=c1[nH]ncn1C=O
Rotational constants A, B, C (GHz): 2.76833, 1.40074, 0.93568
Dipole moment mu (Debye): 2.8033
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1184.3434
Zero-point vibrational energy (Hartree): 0.112733
Internal energy at 0 K (Hartree): -450.149517
Internal energy at 298.15 K (Hartree): -450.140787
Enthalpy at 298.15 K (Hartree): -450.139843
Free energy at 298.15 K (Hartree): -450.183586
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1481.403166912
Atomization energy at 298.15 K (kcal/mol): -1489.255814538
Atomization enthalpy at 298.15 K (kcal/mol): -1497.552738536
Atomization free energy at 298.15 K (kcal/mol): -1379.036368724