Molecule SMILES: COC(C)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.67882, 0.88577, 0.76709
Dipole moment mu (Debye): 3.9749
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1502.6313
Zero-point vibrational energy (Hartree): 0.168951
Internal energy at 0 K (Hartree): -440.300787
Internal energy at 298.15 K (Hartree): -440.29083
Enthalpy at 298.15 K (Hartree): -440.289885
Free energy at 298.15 K (Hartree): -440.336466
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -1885.1204946971
Atomization energy at 298.15 K (kcal/mol): -1896.6472075181
Atomization enthalpy at 298.15 K (kcal/mol): -1907.908484032
Atomization free energy at 298.15 K (kcal/mol): -1751.0048786541