Molecule SMILES: CNCC(=O)OCC#C
Rotational constants A, B, C (GHz): 3.29971, 0.82545, 0.75185
Dipole moment mu (Debye): 1.2458
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1560.1277
Zero-point vibrational energy (Hartree): 0.144908
Internal energy at 0 K (Hartree): -439.064221
Internal energy at 298.15 K (Hartree): -439.053949
Enthalpy at 298.15 K (Hartree): -439.053005
Free energy at 298.15 K (Hartree): -439.101326
Heat capacity at 298.15 K (cal/mol K): 35.427
Atomization energy at 0 K (kcal/mol): -1737.015820517
Atomization energy at 298.15 K (kcal/mol): -1746.567762515
Atomization enthalpy at 298.15 K (kcal/mol): -1756.643674528
Atomization free energy at 298.15 K (kcal/mol): -1617.16599408