Molecule SMILES: CN(CC#C)C(=N)C=O
Rotational constants A, B, C (GHz): 3.21764, 0.98566, 0.86513
Dipole moment mu (Debye): 3.3459
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1347.8046
Zero-point vibrational energy (Hartree): 0.133291
Internal energy at 0 K (Hartree): -417.966665
Internal energy at 298.15 K (Hartree): -417.956772
Enthalpy at 298.15 K (Hartree): -417.955828
Free energy at 298.15 K (Hartree): -418.002215
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1663.870233932
Atomization energy at 298.15 K (kcal/mol): -1672.7714490971
Atomization enthalpy at 298.15 K (kcal/mol): -1682.254365105
Atomization free energy at 298.15 K (kcal/mol): -1549.678028639