Molecule SMILES: NC(=O)C1OC1CC#C
Rotational constants A, B, C (GHz): 3.74049, 0.88598, 0.85408
Dipole moment mu (Debye): 1.9246
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1369.7927
Zero-point vibrational energy (Hartree): 0.122123
Internal energy at 0 K (Hartree): -437.862258
Internal energy at 298.15 K (Hartree): -437.853061
Enthalpy at 298.15 K (Hartree): -437.852117
Free energy at 298.15 K (Hartree): -437.896958
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1610.624840264
Atomization energy at 298.15 K (kcal/mol): -1619.0742489491
Atomization enthalpy at 298.15 K (kcal/mol): -1627.964168952
Atomization free energy at 298.15 K (kcal/mol): -1502.636816454