Molecule SMILES: OCC1(CO)NC1C#C
Rotational constants A, B, C (GHz): 2.94259, 1.09488, 0.91596
Dipole moment mu (Debye): 1.6381
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1287.1379
Zero-point vibrational energy (Hartree): 0.146348
Internal energy at 0 K (Hartree): -439.012299
Internal energy at 298.15 K (Hartree): -439.00284
Enthalpy at 298.15 K (Hartree): -439.001896
Free energy at 298.15 K (Hartree): -439.046612
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -1704.434298219
Atomization energy at 298.15 K (kcal/mol): -1714.496405034
Atomization enthalpy at 298.15 K (kcal/mol): -1724.572317047
Atomization free energy at 298.15 K (kcal/mol): -1582.832466654