Molecule SMILES: c1cc(ncc1O)CO
Rotational constants A, B, C (GHz): 4.92479, 0.98334, 0.82388
Dipole moment mu (Debye): 1.9463
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1322.3135
Zero-point vibrational energy (Hartree): 0.125199
Internal energy at 0 K (Hartree): -437.93777
Internal energy at 298.15 K (Hartree): -437.929558
Enthalpy at 298.15 K (Hartree): -437.928614
Free energy at 298.15 K (Hartree): -437.971059
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1658.009299872
Atomization energy at 298.15 K (kcal/mol): -1667.0768049221
Atomization enthalpy at 298.15 K (kcal/mol): -1675.966724925
Atomization free energy at 298.15 K (kcal/mol): -1549.135860863