Molecule SMILES: CC1OC11CN(C1)C=O
Rotational constants A, B, C (GHz): 4.88349, 0.85202, 0.80719
Dipole moment mu (Debye): 4.0976
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1436.7703
Zero-point vibrational energy (Hartree): 0.145893
Internal energy at 0 K (Hartree): -439.075193
Internal energy at 298.15 K (Hartree): -439.066131
Enthalpy at 298.15 K (Hartree): -439.065187
Free energy at 298.15 K (Hartree): -439.110774
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1743.9008492651
Atomization energy at 298.15 K (kcal/mol): -1754.2120771531
Atomization enthalpy at 298.15 K (kcal/mol): -1764.287989166
Atomization free energy at 298.15 K (kcal/mol): -1623.0946991121