Molecule SMILES: COC(=O)C(N)C1CN1
Rotational constants A, B, C (GHz): 2.98806, 1.06383, 0.90293
Dipole moment mu (Debye): 2.9777
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1347.4121
Zero-point vibrational energy (Hartree): 0.159271
Internal energy at 0 K (Hartree): -456.337709
Internal energy at 298.15 K (Hartree): -456.327852
Enthalpy at 298.15 K (Hartree): -456.326907
Free energy at 298.15 K (Hartree): -456.373425
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1759.6852106511
Atomization energy at 298.15 K (kcal/mol): -1770.385494119
Atomization enthalpy at 298.15 K (kcal/mol): -1781.053774628
Atomization free energy at 298.15 K (kcal/mol): -1631.970186408