Molecule SMILES: CC1CN2N=C(O)N=C12
Rotational constants A, B, C (GHz): 4.72546, 1.15458, 0.97845
Dipole moment mu (Debye): 3.8972
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1183.6927
Zero-point vibrational energy (Hartree): 0.126214
Internal energy at 0 K (Hartree): -434.06007
Internal energy at 298.15 K (Hartree): -434.052363
Enthalpy at 298.15 K (Hartree): -434.051419
Free energy at 298.15 K (Hartree): -434.092579
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1573.878540733
Atomization energy at 298.15 K (kcal/mol): -1583.262310319
Atomization enthalpy at 298.15 K (kcal/mol): -1592.152230322
Atomization free energy at 298.15 K (kcal/mol): -1464.155454538