Molecule SMILES: C1CC12CCNC(=O)C2
Rotational constants A, B, C (GHz): 2.77169, 1.38808, 1.06633
Dipole moment mu (Debye): 3.8117
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1170.4592
Zero-point vibrational energy (Hartree): 0.173528
Internal energy at 0 K (Hartree): -403.189118
Internal energy at 298.15 K (Hartree): -403.181033
Enthalpy at 298.15 K (Hartree): -403.180089
Free energy at 298.15 K (Hartree): -403.221774
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1951.7230449391
Atomization energy at 298.15 K (kcal/mol): -1964.4250821171
Atomization enthalpy at 298.15 K (kcal/mol): -1975.68698614
Atomization free energy at 298.15 K (kcal/mol): -1815.9664928611