Molecule SMILES: CC1N2C3C=CC1(O)C23
Rotational constants A, B, C (GHz): 2.1921, 2.01802, 1.71265
Dipole moment mu (Debye): 2.1986
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 920.777
Zero-point vibrational energy (Hartree): 0.147739
Internal energy at 0 K (Hartree): -401.900822
Internal energy at 298.15 K (Hartree): -401.893268
Enthalpy at 298.15 K (Hartree): -401.892324
Free energy at 298.15 K (Hartree): -401.932161
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1771.157330189
Atomization energy at 298.15 K (kcal/mol): -1782.415469158
Atomization enthalpy at 298.15 K (kcal/mol): -1792.491381171
Atomization free energy at 298.15 K (kcal/mol): -1647.94531053