Molecule SMILES: CC1=CC=C2C(O)CN12
Rotational constants A, B, C (GHz): 3.44677, 1.28942, 0.99344
Dipole moment mu (Debye): 1.7453
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1193.8663
Zero-point vibrational energy (Hartree): 0.148536
Internal energy at 0 K (Hartree): -401.952856
Internal energy at 298.15 K (Hartree): -401.94447
Enthalpy at 298.15 K (Hartree): -401.943526
Free energy at 298.15 K (Hartree): -401.986144
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1803.8091334951
Atomization energy at 298.15 K (kcal/mol): -1814.5451849761
Atomization enthalpy at 298.15 K (kcal/mol): -1824.621096989
Atomization free energy at 298.15 K (kcal/mol): -1681.8201288771