Molecule SMILES: C#Cc1ccoc(=O)n1
Rotational constants A, B, C (GHz): 3.72832, 1.27343, 0.94922
Dipole moment mu (Debye): 5.7875
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1120.1502
Zero-point vibrational energy (Hartree): 0.07695
Internal energy at 0 K (Hartree): -435.500617
Internal energy at 298.15 K (Hartree): -435.493303
Enthalpy at 298.15 K (Hartree): -435.492359
Free energy at 298.15 K (Hartree): -435.532874
Heat capacity at 298.15 K (cal/mol K): 26.874
Atomization energy at 0 K (kcal/mol): -1384.3770978231
Atomization energy at 298.15 K (kcal/mol): -1390.4538949791
Atomization enthalpy at 298.15 K (kcal/mol): -1396.971830962
Atomization free energy at 298.15 K (kcal/mol): -1301.59799307