Molecule SMILES: CCC1N(C)C(C)C1=O
Rotational constants A, B, C (GHz): 2.1006, 1.31299, 0.93788
Dipole moment mu (Debye): 2.4689
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1365.139
Zero-point vibrational energy (Hartree): 0.191402
Internal energy at 0 K (Hartree): -404.354069
Internal energy at 298.15 K (Hartree): -404.343621
Enthalpy at 298.15 K (Hartree): -404.342677
Free energy at 298.15 K (Hartree): -404.389727
Heat capacity at 298.15 K (cal/mol K): 37.633
Atomization energy at 0 K (kcal/mol): -2054.888662084
Atomization energy at 298.15 K (kcal/mol): -2067.885000983
Atomization enthalpy at 298.15 K (kcal/mol): -2080.332897016
Atomization free energy at 298.15 K (kcal/mol): -1907.644930252