Molecule SMILES: Cc1c(=O)nc(on1)C
Rotational constants A, B, C (GHz): 3.24972, 1.42211, 1.00143
Dipole moment mu (Debye): 2.583
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1140.7193
Zero-point vibrational energy (Hartree): 0.110846
Internal energy at 0 K (Hartree): -453.964386
Internal energy at 298.15 K (Hartree): -453.955897
Enthalpy at 298.15 K (Hartree): -453.954952
Free energy at 298.15 K (Hartree): -453.998075
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1526.1069080721
Atomization energy at 298.15 K (kcal/mol): -1534.111412876
Atomization enthalpy at 298.15 K (kcal/mol): -1542.407709365
Atomization free energy at 298.15 K (kcal/mol): -1423.86184663