Molecule SMILES: C1CC(=O)N(C1)CCO
Rotational constants A, B, C (GHz): 2.58919, 1.23464, 0.93682
Dipole moment mu (Debye): 3.0407
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1292.3425
Zero-point vibrational energy (Hartree): 0.172166
Internal energy at 0 K (Hartree): -440.331139
Internal energy at 298.15 K (Hartree): -440.321897
Enthalpy at 298.15 K (Hartree): -440.320953
Free energy at 298.15 K (Hartree): -440.366164
Heat capacity at 298.15 K (cal/mol K): 33.356
Atomization energy at 0 K (kcal/mol): -1904.1666478651
Atomization energy at 298.15 K (kcal/mol): -1916.142029621
Atomization enthalpy at 298.15 K (kcal/mol): -1927.403933644
Atomization free energy at 298.15 K (kcal/mol): -1769.6406409361