Molecule SMILES: CN(C)CC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.97131, 0.94085, 0.88227
Dipole moment mu (Debye): 3.7548
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1432.4941
Zero-point vibrational energy (Hartree): 0.168127
Internal energy at 0 K (Hartree): -440.25306
Internal energy at 298.15 K (Hartree): -440.242995
Enthalpy at 298.15 K (Hartree): -440.24205
Free energy at 298.15 K (Hartree): -440.289311
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1855.171372654
Atomization energy at 298.15 K (kcal/mol): -1866.630314503
Atomization enthalpy at 298.15 K (kcal/mol): -1877.891591017
Atomization free energy at 298.15 K (kcal/mol): -1721.414691759