Molecule SMILES: CCc1nc(on1)C=O
Rotational constants A, B, C (GHz): 5.00663, 0.92001, 0.81525
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0979
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1374.218
Zero-point vibrational energy (Hartree): 0.111889
Internal energy at 0 K (Hartree): -453.959774
Internal energy at 298.15 K (Hartree): -453.951449
Enthalpy at 298.15 K (Hartree): -453.950505
Free energy at 298.15 K (Hartree): -453.993724
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1523.212836564
Atomization energy at 298.15 K (kcal/mol): -1531.320252844
Atomization enthalpy at 298.15 K (kcal/mol): -1539.617176842
Atomization free energy at 298.15 K (kcal/mol): -1421.131554971