Molecule SMILES: O=C1C=CC2C1C1CN21
Rotational constants A, B, C (GHz): 3.04275, 1.76803, 1.42074
Dipole moment mu (Debye): 2.0159
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 918.2765
Zero-point vibrational energy (Hartree): 0.126493
Internal energy at 0 K (Hartree): -400.724176
Internal energy at 298.15 K (Hartree): -400.717616
Enthalpy at 298.15 K (Hartree): -400.716672
Free energy at 298.15 K (Hartree): -400.755078
Heat capacity at 298.15 K (cal/mol K): 26.437
Atomization energy at 0 K (kcal/mol): -1660.6529952891
Atomization energy at 298.15 K (kcal/mol): -1670.7577727161
Atomization enthalpy at 298.15 K (kcal/mol): -1679.647692719
Atomization free energy at 298.15 K (kcal/mol): -1550.5377159691