Molecule SMILES: CCCN(CC)C=O
Rotational constants A, B, C (GHz): 3.04873, 1.12529, 0.90122
Dipole moment mu (Debye): 3.8531
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1359.5363
Zero-point vibrational energy (Hartree): 0.187589
Internal energy at 0 K (Hartree): -366.298999
Internal energy at 298.15 K (Hartree): -366.289053
Enthalpy at 298.15 K (Hartree): -366.288109
Free energy at 298.15 K (Hartree): -366.33475
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1924.179792402
Atomization energy at 298.15 K (kcal/mol): -1936.6019605661
Atomization enthalpy at 298.15 K (kcal/mol): -1948.457488103
Atomization free energy at 298.15 K (kcal/mol): -1786.121537312