Molecule SMILES: CN(C)CC(=NO)C#C
Rotational constants A, B, C (GHz): 2.5697, 1.0135, 0.84882
Dipole moment mu (Debye): 0.4087
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1434.6614
Zero-point vibrational energy (Hartree): 0.15553
Internal energy at 0 K (Hartree): -419.112204
Internal energy at 298.15 K (Hartree): -419.10169
Enthalpy at 298.15 K (Hartree): -419.100746
Free energy at 298.15 K (Hartree): -419.148322
Heat capacity at 298.15 K (cal/mol K): 37.598
Atomization energy at 0 K (kcal/mol): -1754.854646369
Atomization energy at 298.15 K (kcal/mol): -1765.1432839331
Atomization enthalpy at 298.15 K (kcal/mol): -1775.812191951
Atomization free energy at 298.15 K (kcal/mol): -1627.647904416