Molecule SMILES: CC#Cc1c(ocn1)C
Rotational constants A, B, C (GHz): 3.51649, 0.97267, 0.76923
Dipole moment mu (Debye): 2.0326
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1455.0023
Zero-point vibrational energy (Hartree): 0.12348
Internal energy at 0 K (Hartree): -400.772048
Internal energy at 298.15 K (Hartree): -400.762974
Enthalpy at 298.15 K (Hartree): -400.76203
Free energy at 298.15 K (Hartree): -400.807627
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1690.6931061371
Atomization energy at 298.15 K (kcal/mol): -1699.2203259381
Atomization enthalpy at 298.15 K (kcal/mol): -1708.110245941
Atomization free energy at 298.15 K (kcal/mol): -1583.5126864101