Molecule SMILES: C1C2OC2C2=CC=CN12
Rotational constants A, B, C (GHz): 4.0414, 1.60568, 1.24829
Dipole moment mu (Debye): 2.3195
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 965.764
Zero-point vibrational energy (Hartree): 0.127708
Internal energy at 0 K (Hartree): -400.766885
Internal energy at 298.15 K (Hartree): -400.760539
Enthalpy at 298.15 K (Hartree): -400.759594
Free energy at 298.15 K (Hartree): -400.797521
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1687.4532771701
Atomization energy at 298.15 K (kcal/mol): -1697.692341523
Atomization enthalpy at 298.15 K (kcal/mol): -1706.581634017
Atomization free energy at 298.15 K (kcal/mol): -1577.171080456