Molecule SMILES: CC1COC(=O)N(C)C1
Rotational constants A, B, C (GHz): 2.86404, 1.32986, 0.95075
Dipole moment mu (Debye): 5.1417
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1257.0416
Zero-point vibrational energy (Hartree): 0.171776
Internal energy at 0 K (Hartree): -440.340473
Internal energy at 298.15 K (Hartree): -440.33127
Enthalpy at 298.15 K (Hartree): -440.330325
Free energy at 298.15 K (Hartree): -440.374644
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1910.023816871
Atomization energy at 298.15 K (kcal/mol): -1922.023671478
Atomization enthalpy at 298.15 K (kcal/mol): -1933.284947992
Atomization free energy at 298.15 K (kcal/mol): -1774.961917256