Molecule SMILES: CC1CNC(=O)C(C)C1
Rotational constants A, B, C (GHz): 2.69872, 1.2622, 0.90773
Dipole moment mu (Debye): 3.751
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1334.2638
Zero-point vibrational energy (Hartree): 0.195668
Internal energy at 0 K (Hartree): -404.412859
Internal energy at 298.15 K (Hartree): -404.403529
Enthalpy at 298.15 K (Hartree): -404.402585
Free energy at 298.15 K (Hartree): -404.446848
Heat capacity at 298.15 K (cal/mol K): 35.491
Atomization energy at 0 K (kcal/mol): -2091.7799161941
Atomization energy at 298.15 K (kcal/mol): -2105.477810155
Atomization enthalpy at 298.15 K (kcal/mol): -2117.925706188
Atomization free energy at 298.15 K (kcal/mol): -1943.488871841