Molecule SMILES: CC#Cc1coc(=O)o1
Rotational constants A, B, C (GHz): 6.29624, 0.77572, 0.69363
Dipole moment mu (Debye): 5.5062
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1538.5673
Zero-point vibrational energy (Hartree): 0.088003
Internal energy at 0 K (Hartree): -456.591228
Internal energy at 298.15 K (Hartree): -456.583005
Enthalpy at 298.15 K (Hartree): -456.582061
Free energy at 298.15 K (Hartree): -456.626243
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1453.1646344031
Atomization energy at 298.15 K (kcal/mol): -1459.5595786221
Atomization enthalpy at 298.15 K (kcal/mol): -1466.6705106101
Atomization free energy at 298.15 K (kcal/mol): -1365.482801833