Molecule SMILES: C#Cc1c[nH]cc1C=O
Rotational constants A, B, C (GHz): 2.16865, 1.61527, 0.92575
Dipole moment mu (Debye): 4.676
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1167.891
Zero-point vibrational energy (Hartree): 0.101248
Internal energy at 0 K (Hartree): -399.571358
Internal energy at 298.15 K (Hartree): -399.563484
Enthalpy at 298.15 K (Hartree): -399.56254
Free energy at 298.15 K (Hartree): -399.603878
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1565.100944841
Atomization energy at 298.15 K (kcal/mol): -1572.604069954
Atomization enthalpy at 298.15 K (kcal/mol): -1580.307997947
Atomization free energy at 298.15 K (kcal/mol): -1469.3719368551