Molecule SMILES: C1CN2C3C=CC(O1)C23
Rotational constants A, B, C (GHz): 2.80678, 2.06563, 1.6223
Dipole moment mu (Debye): 0.963
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 878.8634
Zero-point vibrational energy (Hartree): 0.151211
Internal energy at 0 K (Hartree): -401.91804
Internal energy at 298.15 K (Hartree): -401.911595
Enthalpy at 298.15 K (Hartree): -401.910651
Free energy at 298.15 K (Hartree): -401.948518
Heat capacity at 298.15 K (cal/mol K): 27.038
Atomization energy at 0 K (kcal/mol): -1781.9617801511
Atomization energy at 298.15 K (kcal/mol): -1793.915826601
Atomization enthalpy at 298.15 K (kcal/mol): -1803.991738614
Atomization free energy at 298.15 K (kcal/mol): -1658.209475243