Molecule SMILES: O=CNCC1OC1C#C
Rotational constants A, B, C (GHz): 3.9629, 0.77561, 0.71315
Dipole moment mu (Debye): 2.3857
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1543.478
Zero-point vibrational energy (Hartree): 0.122285
Internal energy at 0 K (Hartree): -437.848459
Internal energy at 298.15 K (Hartree): -437.839231
Enthalpy at 298.15 K (Hartree): -437.838287
Free energy at 298.15 K (Hartree): -437.884154
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1601.965843573
Atomization energy at 298.15 K (kcal/mol): -1610.395799479
Atomization enthalpy at 298.15 K (kcal/mol): -1619.285719482
Atomization free energy at 298.15 K (kcal/mol): -1494.602191218