Molecule SMILES: c1cnc(cc1O)C=O
Rotational constants A, B, C (GHz): 3.055, 1.30834, 0.91604
Dipole moment mu (Debye): 4.7875
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1172.7255
Zero-point vibrational energy (Hartree): 0.102338
Internal energy at 0 K (Hartree): -436.75996
Internal energy at 298.15 K (Hartree): -436.752708
Enthalpy at 298.15 K (Hartree): -436.751764
Free energy at 298.15 K (Hartree): -436.791846
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1546.7745444961
Atomization energy at 298.15 K (kcal/mol): -1554.667352698
Atomization enthalpy at 298.15 K (kcal/mol): -1562.371280691
Atomization free energy at 298.15 K (kcal/mol): -1450.391672132