Molecule SMILES: C1CC1NC(=O)CCO
Rotational constants A, B, C (GHz): 5.27899, 0.64894, 0.61325
Dipole moment mu (Debye): 2.0957
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1836.7085
Zero-point vibrational energy (Hartree): 0.169594
Internal energy at 0 K (Hartree): -440.294958
Internal energy at 298.15 K (Hartree): -440.284652
Enthalpy at 298.15 K (Hartree): -440.283707
Free energy at 298.15 K (Hartree): -440.332413
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -1881.4627447361
Atomization energy at 298.15 K (kcal/mol): -1892.770456916
Atomization enthalpy at 298.15 K (kcal/mol): -1904.03173343
Atomization free energy at 298.15 K (kcal/mol): -1748.461584677