Molecule SMILES: Cc1c(coc1N)C#C
Rotational constants A, B, C (GHz): 3.29724, 1.26085, 0.92178
Dipole moment mu (Debye): 1.1924
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1217.3048
Zero-point vibrational energy (Hartree): 0.122861
Internal energy at 0 K (Hartree): -400.75187
Internal energy at 298.15 K (Hartree): -400.742633
Enthalpy at 298.15 K (Hartree): -400.741688
Free energy at 298.15 K (Hartree): -400.786807
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1678.031229535
Atomization energy at 298.15 K (kcal/mol): -1686.456165369
Atomization enthalpy at 298.15 K (kcal/mol): -1695.345457863
Atomization free energy at 298.15 K (kcal/mol): -1570.44794903