Molecule SMILES: CC(O)C1=CNC(=O)C1
Rotational constants A, B, C (GHz): 3.6163, 0.95013, 0.88882
Dipole moment mu (Debye): 4.2815
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1353.0529
Zero-point vibrational energy (Hartree): 0.146822
Internal energy at 0 K (Hartree): -439.132298
Internal energy at 298.15 K (Hartree): -439.123186
Enthalpy at 298.15 K (Hartree): -439.122242
Free energy at 298.15 K (Hartree): -439.166452
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1779.73475071
Atomization energy at 298.15 K (kcal/mol): -1790.014603148
Atomization enthalpy at 298.15 K (kcal/mol): -1800.090515161
Atomization free energy at 298.15 K (kcal/mol): -1658.033145214