Molecule SMILES: c1cocc1NCC#N
Rotational constants A, B, C (GHz): 7.2575, 0.74528, 0.67965
Dipole moment mu (Debye): 2.8713
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1526.8064
Zero-point vibrational energy (Hartree): 0.113822
Internal energy at 0 K (Hartree): -416.827643
Internal energy at 298.15 K (Hartree): -416.819641
Enthalpy at 298.15 K (Hartree): -416.818697
Free energy at 298.15 K (Hartree): -416.861122
Heat capacity at 298.15 K (cal/mol K): 28.986
Atomization energy at 0 K (kcal/mol): -1576.975297648
Atomization energy at 298.15 K (kcal/mol): -1585.286026844
Atomization enthalpy at 298.15 K (kcal/mol): -1593.582950842
Atomization free energy at 298.15 K (kcal/mol): -1474.854482988