Molecule SMILES: CN1C=CCNC1=O
Rotational constants A, B, C (GHz): 3.30225, 2.22156, 1.35115
Dipole moment mu (Debye): 3.0371
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 886.9401
Zero-point vibrational energy (Hartree): 0.132398
Internal energy at 0 K (Hartree): -379.974037
Internal energy at 298.15 K (Hartree): -379.966129
Enthalpy at 298.15 K (Hartree): -379.965185
Free energy at 298.15 K (Hartree): -380.007694
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1572.344281228
Atomization energy at 298.15 K (kcal/mol): -1581.6019215051
Atomization enthalpy at 298.15 K (kcal/mol): -1590.492469017
Atomization free energy at 298.15 K (kcal/mol): -1466.091319803