Molecule SMILES: COC(=O)C1(C)NC1C
Rotational constants A, B, C (GHz): 2.59566, 1.24754, 0.99031
Dipole moment mu (Debye): 2.8727
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1286.9094
Zero-point vibrational energy (Hartree): 0.16882
Internal energy at 0 K (Hartree): -440.29856
Internal energy at 298.15 K (Hartree): -440.288445
Enthalpy at 298.15 K (Hartree): -440.2875
Free energy at 298.15 K (Hartree): -440.333767
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1883.7230321541
Atomization energy at 298.15 K (kcal/mol): -1895.1505985531
Atomization enthalpy at 298.15 K (kcal/mol): -1906.4118750671
Atomization free energy at 298.15 K (kcal/mol): -1749.311231863