Molecule SMILES: CNC(=O)OCC#C
Rotational constants A, B, C (GHz): 7.48736, 0.9109, 0.82043
Dipole moment mu (Debye): 2.2547
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1342.3784
Zero-point vibrational energy (Hartree): 0.116404
Internal energy at 0 K (Hartree): -399.801184
Internal energy at 298.15 K (Hartree): -399.791853
Enthalpy at 298.15 K (Hartree): -399.790908
Free energy at 298.15 K (Hartree): -399.836908
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1476.148406546
Atomization energy at 298.15 K (kcal/mol): -1483.624548772
Atomization enthalpy at 298.15 K (kcal/mol): -1491.92147277
Atomization free energy at 298.15 K (kcal/mol): -1377.930070357