Molecule SMILES: CCc1cnc(=O)on1
Rotational constants A, B, C (GHz): 4.82001, 1.05051, 0.87175
Dipole moment mu (Debye): 5.8646
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1275.5095
Zero-point vibrational energy (Hartree): 0.111637
Internal energy at 0 K (Hartree): -453.946685
Internal energy at 298.15 K (Hartree): -453.938576
Enthalpy at 298.15 K (Hartree): -453.937632
Free energy at 298.15 K (Hartree): -453.980406
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1514.999371263
Atomization energy at 298.15 K (kcal/mol): -1523.242329487
Atomization enthalpy at 298.15 K (kcal/mol): -1531.539253485
Atomization free energy at 298.15 K (kcal/mol): -1412.774390109