Molecule SMILES: CC#CC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 5.92305, 0.77741, 0.69018
Dipole moment mu (Debye): 3.5847
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1584.3705
Zero-point vibrational energy (Hartree): 0.112105
Internal energy at 0 K (Hartree): -416.814081
Internal energy at 298.15 K (Hartree): -416.805186
Enthalpy at 298.15 K (Hartree): -416.804242
Free energy at 298.15 K (Hartree): -416.849548
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1568.46502059
Atomization energy at 298.15 K (kcal/mol): -1576.2153842491
Atomization enthalpy at 298.15 K (kcal/mol): -1584.512308247
Atomization free energy at 298.15 K (kcal/mol): -1467.5916938221