Molecule SMILES: CCNC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.56091, 1.00251, 0.97246
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1290.4053
Zero-point vibrational energy (Hartree): 0.165346
Internal energy at 0 K (Hartree): -365.092764
Internal energy at 298.15 K (Hartree): -365.083742
Enthalpy at 298.15 K (Hartree): -365.082797
Free energy at 298.15 K (Hartree): -365.128199
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1795.108093701
Atomization energy at 298.15 K (kcal/mol): -1806.332974693
Atomization enthalpy at 298.15 K (kcal/mol): -1817.001882711
Atomization free energy at 298.15 K (kcal/mol): -1670.222507539