Molecule SMILES: CC(=NO)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.58983, 1.24672, 0.96828
Dipole moment mu (Debye): 1.5664
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1232.439
Zero-point vibrational energy (Hartree): 0.132764
Internal energy at 0 K (Hartree): -417.901826
Internal energy at 298.15 K (Hartree): -417.892069
Enthalpy at 298.15 K (Hartree): -417.891125
Free energy at 298.15 K (Hartree): -417.93735
Heat capacity at 298.15 K (cal/mol K): 35.348
Atomization energy at 0 K (kcal/mol): -1623.1831778811
Atomization energy at 298.15 K (kcal/mol): -1632.16973427
Atomization enthalpy at 298.15 K (kcal/mol): -1641.652650278
Atomization free energy at 298.15 K (kcal/mol): -1508.974657354