Molecule SMILES: CC1COC11CNC1=O
Rotational constants A, B, C (GHz): 2.56467, 1.39649, 1.23883
Dipole moment mu (Debye): 3.9128
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1103.0307
Zero-point vibrational energy (Hartree): 0.147392
Internal energy at 0 K (Hartree): -439.086526
Internal energy at 298.15 K (Hartree): -439.077834
Enthalpy at 298.15 K (Hartree): -439.076889
Free energy at 298.15 K (Hartree): -439.120492
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1751.0124087621
Atomization energy at 298.15 K (kcal/mol): -1761.55581498
Atomization enthalpy at 298.15 K (kcal/mol): -1771.631099484
Atomization free energy at 298.15 K (kcal/mol): -1629.192831574