Molecule SMILES: c1cocc1CCC#N
Rotational constants A, B, C (GHz): 6.68931, 0.70279, 0.66469
Dipole moment mu (Debye): 3.6452
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1593.0183
Zero-point vibrational energy (Hartree): 0.125443
Internal energy at 0 K (Hartree): -400.793352
Internal energy at 298.15 K (Hartree): -400.785202
Enthalpy at 298.15 K (Hartree): -400.784258
Free energy at 298.15 K (Hartree): -400.827431
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1704.0615578731
Atomization energy at 298.15 K (kcal/mol): -1713.1685959901
Atomization enthalpy at 298.15 K (kcal/mol): -1722.058515993
Atomization free energy at 298.15 K (kcal/mol): -1595.939874646