Molecule SMILES: c1c(onn1)C#CC=O
Rotational constants A, B, C (GHz): 8.62812, 0.66787, 0.61989
Dipole moment mu (Debye): 0.7141
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.1139
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1612.8881
Zero-point vibrational energy (Hartree): 0.064601
Internal energy at 0 K (Hartree): -451.492232
Internal energy at 298.15 K (Hartree): -451.484605
Enthalpy at 298.15 K (Hartree): -451.483661
Free energy at 298.15 K (Hartree): -451.525922
Heat capacity at 298.15 K (cal/mol K): 25.47
Atomization energy at 0 K (kcal/mol): -1230.5112635141
Atomization energy at 298.15 K (kcal/mol): -1235.5024701
Atomization enthalpy at 298.15 K (kcal/mol): -1241.427410078
Atomization free energy at 298.15 K (kcal/mol): -1155.008753125