Molecule SMILES: COC(C)C1CNC1=O
Rotational constants A, B, C (GHz): 2.93762, 1.08881, 0.84983
Dipole moment mu (Debye): 3.0005
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1376.9945
Zero-point vibrational energy (Hartree): 0.169506
Internal energy at 0 K (Hartree): -440.300057
Internal energy at 298.15 K (Hartree): -440.290146
Enthalpy at 298.15 K (Hartree): -440.289202
Free energy at 298.15 K (Hartree): -440.335388
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -1884.6624131271
Atomization energy at 298.15 K (kcal/mol): -1896.217991362
Atomization enthalpy at 298.15 K (kcal/mol): -1907.479895385
Atomization free energy at 298.15 K (kcal/mol): -1750.3284239521