Molecule SMILES: CN(CC1COC1)C=O
Rotational constants A, B, C (GHz): 3.55717, 0.85069, 0.77121
Dipole moment mu (Debye): 3.6023
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1506.4561
Zero-point vibrational energy (Hartree): 0.170516
Internal energy at 0 K (Hartree): -440.28112
Internal energy at 298.15 K (Hartree): -440.271484
Enthalpy at 298.15 K (Hartree): -440.27054
Free energy at 298.15 K (Hartree): -440.317203
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1872.779275194
Atomization energy at 298.15 K (kcal/mol): -1884.507418404
Atomization enthalpy at 298.15 K (kcal/mol): -1895.769322427
Atomization free energy at 298.15 K (kcal/mol): -1738.917172787