Molecule SMILES: Cc1cnc(=O)oc1O
Rotational constants A, B, C (GHz): 3.1391, 1.44882, 0.99742
Dipole moment mu (Debye): 5.0528
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1105.5929
Zero-point vibrational energy (Hartree): 0.100134
Internal energy at 0 K (Hartree): -473.895053
Internal energy at 298.15 K (Hartree): -473.886948
Enthalpy at 298.15 K (Hartree): -473.886004
Free energy at 298.15 K (Hartree): -473.928248
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1494.8707650701
Atomization energy at 298.15 K (kcal/mol): -1502.227680586
Atomization enthalpy at 298.15 K (kcal/mol): -1509.931608579
Atomization free energy at 298.15 K (kcal/mol): -1399.053278315