Molecule SMILES: CC1N(C)CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.01073, 1.66497, 1.20883
Dipole moment mu (Debye): 3.7716
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0927
HOMO-LUMO gap (Hartree): 0.1182
Electronic spatial extent r2 (Bohr^2): 1107.7554
Zero-point vibrational energy (Hartree): 0.145873
Internal energy at 0 K (Hartree): -439.100204
Internal energy at 298.15 K (Hartree): -439.0911
Enthalpy at 298.15 K (Hartree): -439.090156
Free energy at 298.15 K (Hartree): -439.134456
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1759.5954768641
Atomization energy at 298.15 K (kcal/mol): -1769.880349374
Atomization enthalpy at 298.15 K (kcal/mol): -1779.956261387
Atomization free energy at 298.15 K (kcal/mol): -1637.95536725