Molecule SMILES: CCN(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.4296, 1.93173, 1.19867
Dipole moment mu (Debye): 3.5768
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1046.6605
Zero-point vibrational energy (Hartree): 0.164921
Internal energy at 0 K (Hartree): -365.070343
Internal energy at 298.15 K (Hartree): -365.061573
Enthalpy at 298.15 K (Hartree): -365.060629
Free energy at 298.15 K (Hartree): -365.1044
Heat capacity at 298.15 K (cal/mol K): 31.553
Atomization energy at 0 K (kcal/mol): -1781.038714412
Atomization energy at 298.15 K (kcal/mol): -1792.421727672
Atomization enthalpy at 298.15 K (kcal/mol): -1803.091263199
Atomization free energy at 298.15 K (kcal/mol): -1655.288420848