Molecule SMILES: c1cnoc1C#CCO
Rotational constants A, B, C (GHz): 7.32234, 0.65192, 0.60087
Dipole moment mu (Debye): 3.2688
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1738.2992
Zero-point vibrational energy (Hartree): 0.100406
Internal energy at 0 K (Hartree): -436.639582
Internal energy at 298.15 K (Hartree): -436.631147
Enthalpy at 298.15 K (Hartree): -436.630202
Free energy at 298.15 K (Hartree): -436.675279
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1471.2362660941
Atomization energy at 298.15 K (kcal/mol): -1478.3867311491
Atomization enthalpy at 298.15 K (kcal/mol): -1486.090031633
Atomization free energy at 298.15 K (kcal/mol): -1377.244830529