Molecule SMILES: O=C1OCCNC1C#C
Rotational constants A, B, C (GHz): 2.18433, 1.71757, 1.1913
Dipole moment mu (Debye): 3.8078
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1055.879
Zero-point vibrational energy (Hartree): 0.124847
Internal energy at 0 K (Hartree): -437.866285
Internal energy at 298.15 K (Hartree): -437.858116
Enthalpy at 298.15 K (Hartree): -437.857172
Free energy at 298.15 K (Hartree): -437.899387
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1613.1518190071
Atomization energy at 298.15 K (kcal/mol): -1622.246306944
Atomization enthalpy at 298.15 K (kcal/mol): -1631.136226947
Atomization free energy at 298.15 K (kcal/mol): -1504.161035815