Molecule SMILES: Cc1c(=O)onc(n1)C
Rotational constants A, B, C (GHz): 3.04544, 1.46324, 1.00051
Dipole moment mu (Debye): 3.4849
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1138.3206
Zero-point vibrational energy (Hartree): 0.110764
Internal energy at 0 K (Hartree): -453.96121
Internal energy at 298.15 K (Hartree): -453.952853
Enthalpy at 298.15 K (Hartree): -453.951909
Free energy at 298.15 K (Hartree): -453.994344
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1524.113939488
Atomization energy at 298.15 K (kcal/mol): -1532.20127548
Atomization enthalpy at 298.15 K (kcal/mol): -1540.498199478
Atomization free energy at 298.15 K (kcal/mol): -1421.520610551