Molecule SMILES: CCC(C)N(C)C=O
Rotational constants A, B, C (GHz): 2.54857, 1.4508, 1.18934
Dipole moment mu (Debye): 3.9071
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1142.7593
Zero-point vibrational energy (Hartree): 0.186942
Internal energy at 0 K (Hartree): -366.298534
Internal energy at 298.15 K (Hartree): -366.288456
Enthalpy at 298.15 K (Hartree): -366.287512
Free energy at 298.15 K (Hartree): -366.333864
Heat capacity at 298.15 K (cal/mol K): 35.387
Atomization energy at 0 K (kcal/mol): -1923.888000717
Atomization energy at 298.15 K (kcal/mol): -1936.227337693
Atomization enthalpy at 298.15 K (kcal/mol): -1948.08286523
Atomization free energy at 298.15 K (kcal/mol): -1785.5655643381