Molecule SMILES: C#Cc1c(c[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.23477, 1.61984, 0.93913
Dipole moment mu (Debye): 2.4449
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1138.897
Zero-point vibrational energy (Hartree): 0.08985
Internal energy at 0 K (Hartree): -415.608651
Internal energy at 298.15 K (Hartree): -415.601023
Enthalpy at 298.15 K (Hartree): -415.600078
Free energy at 298.15 K (Hartree): -415.641065
Heat capacity at 298.15 K (cal/mol K): 27.913
Atomization energy at 0 K (kcal/mol): -1439.898466634
Atomization energy at 298.15 K (kcal/mol): -1446.666778708
Atomization enthalpy at 298.15 K (kcal/mol): -1453.777083187
Atomization free energy at 298.15 K (kcal/mol): -1350.4803166611