Molecule SMILES: CC(=O)NC1(COC1)C
Rotational constants A, B, C (GHz): 3.13391, 1.03196, 1.01729
Dipole moment mu (Debye): 3.6985
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1302.5655
Zero-point vibrational energy (Hartree): 0.168819
Internal energy at 0 K (Hartree): -440.300984
Internal energy at 298.15 K (Hartree): -440.290875
Enthalpy at 298.15 K (Hartree): -440.289931
Free energy at 298.15 K (Hartree): -440.337228
Heat capacity at 298.15 K (cal/mol K): 35.704
Atomization energy at 0 K (kcal/mol): -1885.2441139701
Atomization energy at 298.15 K (kcal/mol): -1896.675445423
Atomization enthalpy at 298.15 K (kcal/mol): -1907.937349446
Atomization free energy at 298.15 K (kcal/mol): -1751.483040512