Molecule SMILES: CC(C)NC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.60605, 0.8884, 0.79028
Dipole moment mu (Debye): 2.893
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1539.8991
Zero-point vibrational energy (Hartree): 0.181327
Internal energy at 0 K (Hartree): -420.426017
Internal energy at 298.15 K (Hartree): -420.415739
Enthalpy at 298.15 K (Hartree): -420.414795
Free energy at 298.15 K (Hartree): -420.462934
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -1951.432508272
Atomization energy at 298.15 K (kcal/mol): -1963.646343448
Atomization enthalpy at 298.15 K (kcal/mol): -1975.5012434761
Atomization free energy at 298.15 K (kcal/mol): -1811.356184238