Molecule SMILES: O=COC1=NC2CC2C1
Rotational constants A, B, C (GHz): 5.24114, 0.95202, 0.86945
Dipole moment mu (Debye): 3.9911
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1297.9661
Zero-point vibrational energy (Hartree): 0.124744
Internal energy at 0 K (Hartree): -437.909845
Internal energy at 298.15 K (Hartree): -437.90221
Enthalpy at 298.15 K (Hartree): -437.901266
Free energy at 298.15 K (Hartree): -437.942681
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1640.486111047
Atomization energy at 298.15 K (kcal/mol): -1649.91568879
Atomization enthalpy at 298.15 K (kcal/mol): -1658.805608793
Atomization free energy at 298.15 K (kcal/mol): -1531.328410461