Molecule SMILES: CC1(O)C(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.43811, 1.41618, 1.18576
Dipole moment mu (Debye): 3.672
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1093.367
Zero-point vibrational energy (Hartree): 0.12132
Internal energy at 0 K (Hartree): -437.869262
Internal energy at 298.15 K (Hartree): -437.859946
Enthalpy at 298.15 K (Hartree): -437.859002
Free energy at 298.15 K (Hartree): -437.903187
Heat capacity at 298.15 K (cal/mol K): 34.309
Atomization energy at 0 K (kcal/mol): -1615.0199133
Atomization energy at 298.15 K (kcal/mol): -1623.394648414
Atomization enthalpy at 298.15 K (kcal/mol): -1632.284568417
Atomization free energy at 298.15 K (kcal/mol): -1506.5455700151