Molecule SMILES: ON=C(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.56764, 1.96749, 1.20955
Dipole moment mu (Debye): 1.199
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 959.2746
Zero-point vibrational energy (Hartree): 0.105954
Internal energy at 0 K (Hartree): -378.611657
Internal energy at 298.15 K (Hartree): -378.603732
Enthalpy at 298.15 K (Hartree): -378.602788
Free energy at 298.15 K (Hartree): -378.644107
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1345.290189722
Atomization energy at 298.15 K (kcal/mol): -1352.760056858
Atomization enthalpy at 298.15 K (kcal/mol): -1360.46461236
Atomization free energy at 298.15 K (kcal/mol): -1251.650786706