Molecule SMILES: Cc1c(cn(c1O)C)O
Rotational constants A, B, C (GHz): 2.44211, 1.52538, 0.9505
Dipole moment mu (Debye): 2.0637
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.1681
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1214.0139
Zero-point vibrational energy (Hartree): 0.145304
Internal energy at 0 K (Hartree): -439.113717
Internal energy at 298.15 K (Hartree): -439.103243
Enthalpy at 298.15 K (Hartree): -439.102299
Free energy at 298.15 K (Hartree): -439.149358
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -1768.0750059811
Atomization energy at 298.15 K (kcal/mol): -1777.500191161
Atomization enthalpy at 298.15 K (kcal/mol): -1787.576103174
Atomization free energy at 298.15 K (kcal/mol): -1647.306506368