Molecule SMILES: CC1CC2=CC=C(O)N12
Rotational constants A, B, C (GHz): 2.60738, 1.66384, 1.06574
Dipole moment mu (Debye): 1.0497
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1122.8597
Zero-point vibrational energy (Hartree): 0.148358
Internal energy at 0 K (Hartree): -401.952755
Internal energy at 298.15 K (Hartree): -401.944469
Enthalpy at 298.15 K (Hartree): -401.943525
Free energy at 298.15 K (Hartree): -401.985606
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1803.7457550861
Atomization energy at 298.15 K (kcal/mol): -1814.5445574671
Atomization enthalpy at 298.15 K (kcal/mol): -1824.62046948
Atomization free energy at 298.15 K (kcal/mol): -1681.4825290351