Molecule SMILES: CC1NC(=O)OC1C#C
Rotational constants A, B, C (GHz): 2.991, 1.31852, 1.0329
Dipole moment mu (Debye): 4.9417
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1139.8308
Zero-point vibrational energy (Hartree): 0.123945
Internal energy at 0 K (Hartree): -437.90243
Internal energy at 298.15 K (Hartree): -437.894025
Enthalpy at 298.15 K (Hartree): -437.893081
Free energy at 298.15 K (Hartree): -437.935551
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1635.833131812
Atomization energy at 298.15 K (kcal/mol): -1644.779527625
Atomization enthalpy at 298.15 K (kcal/mol): -1653.669447628
Atomization free energy at 298.15 K (kcal/mol): -1526.854271291