Molecule SMILES: Cc1c(c(no1)O)CO
Rotational constants A, B, C (GHz): 2.12574, 1.63393, 0.96463
Dipole moment mu (Debye): 0.9577
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1171.2517
Zero-point vibrational energy (Hartree): 0.123583
Internal energy at 0 K (Hartree): -475.022471
Internal energy at 298.15 K (Hartree): -475.013626
Enthalpy at 298.15 K (Hartree): -475.012682
Free energy at 298.15 K (Hartree): -475.056324
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1574.4840869181
Atomization energy at 298.15 K (kcal/mol): -1583.153751262
Atomization enthalpy at 298.15 K (kcal/mol): -1592.043671265
Atomization free energy at 298.15 K (kcal/mol): -1465.7085393131