Molecule SMILES: C#CC1(COC1)C(=O)N
Rotational constants A, B, C (GHz): 1.994, 1.82155, 1.10401
Dipole moment mu (Debye): 4.3026
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1087.6576
Zero-point vibrational energy (Hartree): 0.122712
Internal energy at 0 K (Hartree): -437.857779
Internal energy at 298.15 K (Hartree): -437.848688
Enthalpy at 298.15 K (Hartree): -437.847744
Free energy at 298.15 K (Hartree): -437.89266
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1607.814227453
Atomization energy at 298.15 K (kcal/mol): -1616.330152092
Atomization enthalpy at 298.15 K (kcal/mol): -1625.220072095
Atomization free energy at 298.15 K (kcal/mol): -1499.939782772