Molecule SMILES: COC(=O)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.62452, 1.27019, 1.02677
Dipole moment mu (Debye): 1.293
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1257.2754
Zero-point vibrational energy (Hartree): 0.168443
Internal energy at 0 K (Hartree): -440.290688
Internal energy at 298.15 K (Hartree): -440.280567
Enthalpy at 298.15 K (Hartree): -440.279623
Free energy at 298.15 K (Hartree): -440.325749
Heat capacity at 298.15 K (cal/mol K): 36.332
Atomization energy at 0 K (kcal/mol): -1878.7832813061
Atomization energy at 298.15 K (kcal/mol): -1890.2070826511
Atomization enthalpy at 298.15 K (kcal/mol): -1901.468986674
Atomization free energy at 298.15 K (kcal/mol): -1744.279864701