Molecule SMILES: CC1CN2C=CC(O)=C12
Rotational constants A, B, C (GHz): 2.57653, 1.59585, 1.05553
Dipole moment mu (Debye): 3.0047
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1138.7006
Zero-point vibrational energy (Hartree): 0.148497
Internal energy at 0 K (Hartree): -401.945113
Internal energy at 298.15 K (Hartree): -401.936719
Enthalpy at 298.15 K (Hartree): -401.935774
Free energy at 298.15 K (Hartree): -401.978607
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1798.950331308
Atomization energy at 298.15 K (kcal/mol): -1809.681362717
Atomization enthalpy at 298.15 K (kcal/mol): -1819.756647221
Atomization free energy at 298.15 K (kcal/mol): -1677.090593544