Molecule SMILES: CN(C)CC(=O)CCO
Rotational constants A, B, C (GHz): 2.67097, 0.77867, 0.69457
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1735.2246
Zero-point vibrational energy (Hartree): 0.190703
Internal energy at 0 K (Hartree): -441.479157
Internal energy at 298.15 K (Hartree): -441.467883
Enthalpy at 298.15 K (Hartree): -441.466939
Free energy at 298.15 K (Hartree): -441.516894
Heat capacity at 298.15 K (cal/mol K): 39.166
Atomization energy at 0 K (kcal/mol): -1996.706655113
Atomization energy at 298.15 K (kcal/mol): -2009.184044069
Atomization enthalpy at 298.15 K (kcal/mol): -2021.631940102
Atomization free energy at 298.15 K (kcal/mol): -1850.51149082