Molecule SMILES: CCCN(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.25905, 0.88728, 0.75073
Dipole moment mu (Debye): 2.6669
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1553.0875
Zero-point vibrational energy (Hartree): 0.168479
Internal energy at 0 K (Hartree): -440.319201
Internal energy at 298.15 K (Hartree): -440.308494
Enthalpy at 298.15 K (Hartree): -440.30755
Free energy at 298.15 K (Hartree): -440.356329
Heat capacity at 298.15 K (cal/mol K): 36.481
Atomization energy at 0 K (kcal/mol): -1896.6754454231
Atomization energy at 298.15 K (kcal/mol): -1907.7315264941
Atomization enthalpy at 298.15 K (kcal/mol): -1918.993430517
Atomization free energy at 298.15 K (kcal/mol): -1763.4690899211