Molecule SMILES: NC1=C(C=NO1)C1CO1
Rotational constants A, B, C (GHz): 3.18797, 1.26822, 0.96465
Dipole moment mu (Debye): 4.5504
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1165.301
Zero-point vibrational energy (Hartree): 0.113001
Internal energy at 0 K (Hartree): -453.911206
Internal energy at 298.15 K (Hartree): -453.903277
Enthalpy at 298.15 K (Hartree): -453.902333
Free energy at 298.15 K (Hartree): -453.94446
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1492.735979452
Atomization energy at 298.15 K (kcal/mol): -1501.091889296
Atomization enthalpy at 298.15 K (kcal/mol): -1509.388813294
Atomization free energy at 298.15 K (kcal/mol): -1390.217951595