Molecule SMILES: c1cnc(cc1C=O)O
Rotational constants A, B, C (GHz): 3.95395, 1.1384, 0.88391
Dipole moment mu (Debye): 1.8272
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1204.504
Zero-point vibrational energy (Hartree): 0.102602
Internal energy at 0 K (Hartree): -436.767901
Internal energy at 298.15 K (Hartree): -436.760718
Enthalpy at 298.15 K (Hartree): -436.759774
Free energy at 298.15 K (Hartree): -436.799781
Heat capacity at 298.15 K (cal/mol K): 27.028
Atomization energy at 0 K (kcal/mol): -1551.7575934651
Atomization energy at 298.15 K (kcal/mol): -1559.693699788
Atomization enthalpy at 298.15 K (kcal/mol): -1567.397627781
Atomization free energy at 298.15 K (kcal/mol): -1455.370956047