Molecule SMILES: C#Cc1cc(=O)cc[nH]1
Rotational constants A, B, C (GHz): 3.59472, 1.21586, 0.90855
Dipole moment mu (Debye): 6.3247
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1188.8307
Zero-point vibrational energy (Hartree): 0.102115
Internal energy at 0 K (Hartree): -399.574324
Internal energy at 298.15 K (Hartree): -399.566789
Enthalpy at 298.15 K (Hartree): -399.565845
Free energy at 298.15 K (Hartree): -399.606333
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1566.962136535
Atomization energy at 298.15 K (kcal/mol): -1574.6779871991
Atomization enthalpy at 298.15 K (kcal/mol): -1582.381915192
Atomization free energy at 298.15 K (kcal/mol): -1470.91247145