Molecule SMILES: CC#Cc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 6.38661, 0.75383, 0.6771
Dipole moment mu (Debye): 5.5204
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1581.9123
Zero-point vibrational energy (Hartree): 0.100409
Internal energy at 0 K (Hartree): -436.72172
Internal energy at 298.15 K (Hartree): -436.713114
Enthalpy at 298.15 K (Hartree): -436.71217
Free energy at 298.15 K (Hartree): -436.757834
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1522.7786003361
Atomization energy at 298.15 K (kcal/mol): -1529.8217613521
Atomization enthalpy at 298.15 K (kcal/mol): -1537.5256893451
Atomization free energy at 298.15 K (kcal/mol): -1429.048836024