Molecule SMILES: C#CC1(CNC1)OC=O
Rotational constants A, B, C (GHz): 2.15655, 1.41818, 1.00311
Dipole moment mu (Debye): 4.9823
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1187.2306
Zero-point vibrational energy (Hartree): 0.122099
Internal energy at 0 K (Hartree): -437.834092
Internal energy at 298.15 K (Hartree): -437.825214
Enthalpy at 298.15 K (Hartree): -437.82427
Free energy at 298.15 K (Hartree): -437.868153
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1592.9504217701
Atomization energy at 298.15 K (kcal/mol): -1601.600005826
Atomization enthalpy at 298.15 K (kcal/mol): -1610.489925829
Atomization free energy at 298.15 K (kcal/mol): -1484.561419709