Molecule SMILES: COC(=O)C1NC1(C)C
Rotational constants A, B, C (GHz): 3.12892, 1.0379, 0.93575
Dipole moment mu (Debye): 1.6468
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1362.1954
Zero-point vibrational energy (Hartree): 0.16882
Internal energy at 0 K (Hartree): -440.299443
Internal energy at 298.15 K (Hartree): -440.289293
Enthalpy at 298.15 K (Hartree): -440.288349
Free energy at 298.15 K (Hartree): -440.33476
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -1884.2771226011
Atomization energy at 298.15 K (kcal/mol): -1895.682726185
Atomization enthalpy at 298.15 K (kcal/mol): -1906.944630208
Atomization free energy at 298.15 K (kcal/mol): -1749.9343483