Molecule SMILES: CCN1CC(CO)C1=O
Rotational constants A, B, C (GHz): 3.06565, 0.99319, 0.88699
Dipole moment mu (Debye): 4.4663
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1402.0652
Zero-point vibrational energy (Hartree): 0.170809
Internal energy at 0 K (Hartree): -440.30867
Internal energy at 298.15 K (Hartree): -440.298971
Enthalpy at 298.15 K (Hartree): -440.298027
Free energy at 298.15 K (Hartree): -440.34418
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1890.0671481441
Atomization energy at 298.15 K (kcal/mol): -1901.7557582871
Atomization enthalpy at 298.15 K (kcal/mol): -1913.01766231
Atomization free energy at 298.15 K (kcal/mol): -1755.84548308