Molecule SMILES: C#CCOc1cnoc1
Rotational constants A, B, C (GHz): 7.60315, 0.7679, 0.70053
Dipole moment mu (Debye): 3.4827
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1488.101
Zero-point vibrational energy (Hartree): 0.099612
Internal energy at 0 K (Hartree): -436.616662
Internal energy at 298.15 K (Hartree): -436.608666
Enthalpy at 298.15 K (Hartree): -436.607722
Free energy at 298.15 K (Hartree): -436.650155
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1456.8537598141
Atomization energy at 298.15 K (kcal/mol): -1464.2797013201
Atomization enthalpy at 298.15 K (kcal/mol): -1471.9836293131
Atomization free energy at 298.15 K (kcal/mol): -1361.479294413