Molecule SMILES: CC1NC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.55678, 1.96507, 1.53072
Dipole moment mu (Debye): 3.6492
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 945.2678
Zero-point vibrational energy (Hartree): 0.163922
Internal energy at 0 K (Hartree): -365.10141
Internal energy at 298.15 K (Hartree): -365.092358
Enthalpy at 298.15 K (Hartree): -365.091414
Free energy at 298.15 K (Hartree): -365.134525
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1800.533536515
Atomization energy at 298.15 K (kcal/mol): -1811.739592237
Atomization enthalpy at 298.15 K (kcal/mol): -1822.409127764
Atomization free energy at 298.15 K (kcal/mol): -1674.192129473