Molecule SMILES: CC1(CNCC(=O)N1)C
Rotational constants A, B, C (GHz): 2.41228, 1.40576, 1.12334
Dipole moment mu (Debye): 3.9083
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1186.2749
Zero-point vibrational energy (Hartree): 0.183923
Internal energy at 0 K (Hartree): -420.45118
Internal energy at 298.15 K (Hartree): -420.442102
Enthalpy at 298.15 K (Hartree): -420.441158
Free energy at 298.15 K (Hartree): -420.484664
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1967.2225172391
Atomization energy at 298.15 K (kcal/mol): -1980.1893632151
Atomization enthalpy at 298.15 K (kcal/mol): -1992.044263243
Atomization free energy at 298.15 K (kcal/mol): -1824.9919548081