Molecule SMILES: Cc1cc(c(o1)CO)N
Rotational constants A, B, C (GHz): 3.0294, 1.18014, 0.88736
Dipole moment mu (Debye): 2.112
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1309.0875
Zero-point vibrational energy (Hartree): 0.147625
Internal energy at 0 K (Hartree): -439.113188
Internal energy at 298.15 K (Hartree): -439.103907
Enthalpy at 298.15 K (Hartree): -439.102963
Free energy at 298.15 K (Hartree): -439.147282
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1767.74305372
Atomization energy at 298.15 K (kcal/mol): -1777.9168571371
Atomization enthalpy at 298.15 K (kcal/mol): -1787.99276915
Atomization free energy at 298.15 K (kcal/mol): -1646.0037976841