Molecule SMILES: C#CC1(CC1)OC(=O)N
Rotational constants A, B, C (GHz): 2.51686, 1.32081, 1.08565
Dipole moment mu (Debye): 2.2295
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1159.5646
Zero-point vibrational energy (Hartree): 0.121784
Internal energy at 0 K (Hartree): -437.875444
Internal energy at 298.15 K (Hartree): -437.866279
Enthalpy at 298.15 K (Hartree): -437.865334
Free energy at 298.15 K (Hartree): -437.909633
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1618.899173938
Atomization energy at 298.15 K (kcal/mol): -1627.368662911
Atomization enthalpy at 298.15 K (kcal/mol): -1636.257955405
Atomization free energy at 298.15 K (kcal/mol): -1510.590493029