Molecule SMILES: COC12CCC1NC2=O
Rotational constants A, B, C (GHz): 2.23184, 1.76691, 1.25262
Dipole moment mu (Debye): 2.9225
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1056.9755
Zero-point vibrational energy (Hartree): 0.147422
Internal energy at 0 K (Hartree): -439.078266
Internal energy at 298.15 K (Hartree): -439.069724
Enthalpy at 298.15 K (Hartree): -439.06878
Free energy at 298.15 K (Hartree): -439.111531
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1745.8291844221
Atomization energy at 298.15 K (kcal/mol): -1756.46671699
Atomization enthalpy at 298.15 K (kcal/mol): -1766.542629003
Atomization free energy at 298.15 K (kcal/mol): -1623.5697234251