Molecule SMILES: OC1C2C1C1=CC=CN21
Rotational constants A, B, C (GHz): 4.74693, 1.24412, 1.13595
Dipole moment mu (Debye): 2.1936
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1067.5312
Zero-point vibrational energy (Hartree): 0.125921
Internal energy at 0 K (Hartree): -400.705809
Internal energy at 298.15 K (Hartree): -400.69889
Enthalpy at 298.15 K (Hartree): -400.697945
Free energy at 298.15 K (Hartree): -400.736967
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1649.1275374861
Atomization energy at 298.15 K (kcal/mol): -1659.007039182
Atomization enthalpy at 298.15 K (kcal/mol): -1667.896331676
Atomization free energy at 298.15 K (kcal/mol): -1539.17290047