Molecule SMILES: C#CCn1c(=O)ocn1
Rotational constants A, B, C (GHz): 3.18497, 1.26794, 1.02157
Dipole moment mu (Debye): 2.4569
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1115.773
Zero-point vibrational energy (Hartree): 0.088907
Internal energy at 0 K (Hartree): -452.737795
Internal energy at 298.15 K (Hartree): -452.730007
Enthalpy at 298.15 K (Hartree): -452.729063
Free energy at 298.15 K (Hartree): -452.771252
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1384.261636167
Atomization energy at 298.15 K (kcal/mol): -1390.928919292
Atomization enthalpy at 298.15 K (kcal/mol): -1398.03985128
Atomization free energy at 298.15 K (kcal/mol): -1295.2419544091