Molecule SMILES: c1cn2c(c1O)C=CC2
Rotational constants A, B, C (GHz): 3.2945, 1.63078, 1.09831
Dipole moment mu (Debye): 1.4376
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.1721
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1044.3786
Zero-point vibrational energy (Hartree): 0.126607
Internal energy at 0 K (Hartree): -400.786877
Internal energy at 298.15 K (Hartree): -400.779642
Enthalpy at 298.15 K (Hartree): -400.778698
Free energy at 298.15 K (Hartree): -400.818315
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1699.9984370981
Atomization energy at 298.15 K (kcal/mol): -1709.6796459501
Atomization enthalpy at 298.15 K (kcal/mol): -1718.569565953
Atomization free energy at 298.15 K (kcal/mol): -1590.2195026021