Molecule SMILES: Cc1c(cc(o1)NC)O
Rotational constants A, B, C (GHz): 3.24446, 1.13054, 0.85571
Dipole moment mu (Debye): 2.4884
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.1643
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1344.6986
Zero-point vibrational energy (Hartree): 0.146227
Internal energy at 0 K (Hartree): -439.107826
Internal energy at 298.15 K (Hartree): -439.097921
Enthalpy at 298.15 K (Hartree): -439.096977
Free energy at 298.15 K (Hartree): -439.143021
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1764.378350462
Atomization energy at 298.15 K (kcal/mol): -1774.160588263
Atomization enthalpy at 298.15 K (kcal/mol): -1784.236500276
Atomization free energy at 298.15 K (kcal/mol): -1643.329981835