Molecule SMILES: c1c(c(no1)N)CO
Rotational constants A, B, C (GHz): 3.45247, 1.76756, 1.17967
Dipole moment mu (Debye): 4.403
Isotropic polarizability alpha (Bohr^3): 59.54
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 946.6396
Zero-point vibrational energy (Hartree): 0.107732
Internal energy at 0 K (Hartree): -415.841598
Internal energy at 298.15 K (Hartree): -415.833922
Enthalpy at 298.15 K (Hartree): -415.832978
Free energy at 298.15 K (Hartree): -415.874115
Heat capacity at 298.15 K (cal/mol K): 27.477
Atomization energy at 0 K (kcal/mol): -1352.904383928
Atomization energy at 298.15 K (kcal/mol): -1360.529873296
Atomization enthalpy at 298.15 K (kcal/mol): -1368.234428798
Atomization free energy at 298.15 K (kcal/mol): -1259.051000343