Molecule SMILES: CC1=CC(OC=N)=CN1
Rotational constants A, B, C (GHz): 6.25846, 0.81229, 0.73888
Dipole moment mu (Debye): 5.1381
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1513.5299
Zero-point vibrational energy (Hartree): 0.136061
Internal energy at 0 K (Hartree): -418.040503
Internal energy at 298.15 K (Hartree): -418.031593
Enthalpy at 298.15 K (Hartree): -418.030649
Free energy at 298.15 K (Hartree): -418.074991
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1710.2042434741
Atomization energy at 298.15 K (kcal/mol): -1719.722299986
Atomization enthalpy at 298.15 K (kcal/mol): -1729.205215994
Atomization free energy at 298.15 K (kcal/mol): -1595.345623623