Molecule SMILES: CC1=C(COC1=N)C#N
Rotational constants A, B, C (GHz): 3.12893, 1.31516, 0.93673
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1172.4754
Zero-point vibrational energy (Hartree): 0.113157
Internal energy at 0 K (Hartree): -416.858255
Internal energy at 298.15 K (Hartree): -416.849993
Enthalpy at 298.15 K (Hartree): -416.849049
Free energy at 298.15 K (Hartree): -416.891407
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1596.1846031561
Atomization energy at 298.15 K (kcal/mol): -1604.332180012
Atomization enthalpy at 298.15 K (kcal/mol): -1612.62910401
Atomization free energy at 298.15 K (kcal/mol): -1493.858593053