Molecule SMILES: CC1(CCNC1=O)C
Rotational constants A, B, C (GHz): 2.55811, 2.22683, 1.63107
Dipole moment mu (Debye): 3.5571
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 893.0905
Zero-point vibrational energy (Hartree): 0.16634
Internal energy at 0 K (Hartree): -365.123932
Internal energy at 298.15 K (Hartree): -365.115647
Enthalpy at 298.15 K (Hartree): -365.114703
Free energy at 298.15 K (Hartree): -365.156135
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1814.6662942131
Atomization energy at 298.15 K (kcal/mol): -1826.3536493381
Atomization enthalpy at 298.15 K (kcal/mol): -1837.023184865
Atomization free energy at 298.15 K (kcal/mol): -1687.7525989631