Molecule SMILES: CN1C=NCCOC1=O
Rotational constants A, B, C (GHz): 2.65781, 1.66848, 1.09219
Dipole moment mu (Debye): 2.421
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1084.6315
Zero-point vibrational energy (Hartree): 0.137664
Internal energy at 0 K (Hartree): -455.183681
Internal energy at 298.15 K (Hartree): -455.175485
Enthalpy at 298.15 K (Hartree): -455.17454
Free energy at 298.15 K (Hartree): -455.2169
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1663.373874313
Atomization energy at 298.15 K (kcal/mol): -1673.339344742
Atomization enthalpy at 298.15 K (kcal/mol): -1682.821633241
Atomization free energy at 298.15 K (kcal/mol): -1547.462921869