Molecule SMILES: NC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.98481, 2.34624, 1.57705
Dipole moment mu (Debye): 4.0183
Isotropic polarizability alpha (Bohr^3): 52.23
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 735.0894
Zero-point vibrational energy (Hartree): 0.088374
Internal energy at 0 K (Hartree): -360.505528
Internal energy at 298.15 K (Hartree): -360.498134
Enthalpy at 298.15 K (Hartree): -360.49719
Free energy at 298.15 K (Hartree): -360.53703
Heat capacity at 298.15 K (cal/mol K): 26.775
Atomization energy at 0 K (kcal/mol): -1194.812276504
Atomization energy at 298.15 K (kcal/mol): -1200.837617922
Atomization enthalpy at 298.15 K (kcal/mol): -1207.356808923
Atomization free energy at 298.15 K (kcal/mol): -1116.442677494