Molecule SMILES: N=COCC1=CN=CN1
Rotational constants A, B, C (GHz): 4.2616, 0.92881, 0.82534
Dipole moment mu (Debye): 5.7162
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1355.9826
Zero-point vibrational energy (Hartree): 0.125989
Internal energy at 0 K (Hartree): -434.090763
Internal energy at 298.15 K (Hartree): -434.082492
Enthalpy at 298.15 K (Hartree): -434.081547
Free energy at 298.15 K (Hartree): -434.125484
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1593.13867447
Atomization energy at 298.15 K (kcal/mol): -1602.1685289801
Atomization enthalpy at 298.15 K (kcal/mol): -1611.057821474
Atomization free energy at 298.15 K (kcal/mol): -1484.803638183