Molecule SMILES: O=CNC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.45852, 1.1692, 0.90872
Dipole moment mu (Debye): 2.2407
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1279.5521
Zero-point vibrational energy (Hartree): 0.122103
Internal energy at 0 K (Hartree): -437.842561
Internal energy at 298.15 K (Hartree): -437.833335
Enthalpy at 298.15 K (Hartree): -437.832391
Free energy at 298.15 K (Hartree): -437.877936
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1598.264795491
Atomization energy at 298.15 K (kcal/mol): -1606.696006415
Atomization enthalpy at 298.15 K (kcal/mol): -1615.585926418
Atomization free energy at 298.15 K (kcal/mol): -1490.700340256