Molecule SMILES: NC1(C#C)C2OC1C2O
Rotational constants A, B, C (GHz): 2.25228, 1.9759, 1.19355
Dipole moment mu (Debye): 2.0339
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1007.5045
Zero-point vibrational energy (Hartree): 0.122633
Internal energy at 0 K (Hartree): -437.761555
Internal energy at 298.15 K (Hartree): -437.753481
Enthalpy at 298.15 K (Hartree): -437.752537
Free energy at 298.15 K (Hartree): -437.793544
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1547.432801437
Atomization energy at 298.15 K (kcal/mol): -1556.5869027291
Atomization enthalpy at 298.15 K (kcal/mol): -1565.476822732
Atomization free energy at 298.15 K (kcal/mol): -1437.743600728