Molecule SMILES: NC(=O)CC1OC1C#C
Rotational constants A, B, C (GHz): 3.45125, 0.91557, 0.86081
Dipole moment mu (Debye): 3.1278
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1354.3385
Zero-point vibrational energy (Hartree): 0.12224
Internal energy at 0 K (Hartree): -437.862403
Internal energy at 298.15 K (Hartree): -437.853236
Enthalpy at 298.15 K (Hartree): -437.852292
Free energy at 298.15 K (Hartree): -437.897326
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1610.715829069
Atomization energy at 298.15 K (kcal/mol): -1619.184063024
Atomization enthalpy at 298.15 K (kcal/mol): -1628.073983027
Atomization free energy at 298.15 K (kcal/mol): -1502.867739766