Molecule SMILES: CNC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.93351, 1.6203, 1.09564
Dipole moment mu (Debye): 4.1948
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1050.6311
Zero-point vibrational energy (Hartree): 0.116583
Internal energy at 0 K (Hartree): -399.79015
Internal energy at 298.15 K (Hartree): -399.781137
Enthalpy at 298.15 K (Hartree): -399.780193
Free energy at 298.15 K (Hartree): -399.824388
Heat capacity at 298.15 K (cal/mol K): 31.437
Atomization energy at 0 K (kcal/mol): -1469.22447224
Atomization energy at 298.15 K (kcal/mol): -1476.900162328
Atomization enthalpy at 298.15 K (kcal/mol): -1485.197713835
Atomization free energy at 298.15 K (kcal/mol): -1370.073657677