Molecule SMILES: NC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 2.93109, 1.79964, 1.68796
Dipole moment mu (Debye): 2.68
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 835.2427
Zero-point vibrational energy (Hartree): 0.094382
Internal energy at 0 K (Hartree): -398.571638
Internal energy at 298.15 K (Hartree): -398.563907
Enthalpy at 298.15 K (Hartree): -398.562963
Free energy at 298.15 K (Hartree): -398.603673
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1332.448845546
Atomization energy at 298.15 K (kcal/mol): -1339.151896684
Atomization enthalpy at 298.15 K (kcal/mol): -1346.263456181
Atomization free energy at 298.15 K (kcal/mol): -1245.286590428