Molecule SMILES: CNC(=O)C(O)CC#C
Rotational constants A, B, C (GHz): 1.84575, 1.45653, 0.85675
Dipole moment mu (Debye): 3.7426
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1329.4315
Zero-point vibrational energy (Hartree): 0.145288
Internal energy at 0 K (Hartree): -439.086719
Internal energy at 298.15 K (Hartree): -439.076511
Enthalpy at 298.15 K (Hartree): -439.075567
Free energy at 298.15 K (Hartree): -439.122793
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -1751.133517999
Atomization energy at 298.15 K (kcal/mol): -1760.725620573
Atomization enthalpy at 298.15 K (kcal/mol): -1770.801532586
Atomization free energy at 298.15 K (kcal/mol): -1630.636729783