Molecule SMILES: CC1CCN(C)C(=O)N1
Rotational constants A, B, C (GHz): 2.8798, 1.31198, 0.94173
Dipole moment mu (Debye): 4.0313
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1284.9543
Zero-point vibrational energy (Hartree): 0.18425
Internal energy at 0 K (Hartree): -420.469179
Internal energy at 298.15 K (Hartree): -420.459825
Enthalpy at 298.15 K (Hartree): -420.458881
Free energy at 298.15 K (Hartree): -420.503345
Heat capacity at 298.15 K (cal/mol K): 34.702
Atomization energy at 0 K (kcal/mol): -1978.5170517301
Atomization energy at 298.15 K (kcal/mol): -1991.3107052221
Atomization enthalpy at 298.15 K (kcal/mol): -2003.1656052501
Atomization free energy at 298.15 K (kcal/mol): -1836.7144504371