Molecule SMILES: CNC(=O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.3819, 1.14176, 1.12191
Dipole moment mu (Debye): 3.1201
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1248.2562
Zero-point vibrational energy (Hartree): 0.143686
Internal energy at 0 K (Hartree): -439.081586
Internal energy at 298.15 K (Hartree): -439.070819
Enthalpy at 298.15 K (Hartree): -439.069874
Free energy at 298.15 K (Hartree): -439.117635
Heat capacity at 298.15 K (cal/mol K): 38.125
Atomization energy at 0 K (kcal/mol): -1747.9125143021
Atomization energy at 298.15 K (kcal/mol): -1757.153839345
Atomization enthalpy at 298.15 K (kcal/mol): -1767.229123849
Atomization free energy at 298.15 K (kcal/mol): -1627.400038361