Molecule SMILES: Cc1c(c(n[nH]1)C)CO
Rotational constants A, B, C (GHz): 2.05871, 1.61445, 0.95709
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1241.1167
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -419.239647
Internal energy at 298.15 K (Hartree): -419.230001
Enthalpy at 298.15 K (Hartree): -419.229056
Free energy at 298.15 K (Hartree): -419.274263
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1834.8262758561
Atomization energy at 298.15 K (kcal/mol): -1845.6595912321
Atomization enthalpy at 298.15 K (kcal/mol): -1856.3278717411
Atomization free energy at 298.15 K (kcal/mol): -1706.677015385