Molecule SMILES: C1CC2(C1)CCC(=O)N2
Rotational constants A, B, C (GHz): 3.82578, 1.12257, 1.0306
Dipole moment mu (Debye): 3.854
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1223.1791
Zero-point vibrational energy (Hartree): 0.173124
Internal energy at 0 K (Hartree): -403.195105
Internal energy at 298.15 K (Hartree): -403.18709
Enthalpy at 298.15 K (Hartree): -403.186146
Free energy at 298.15 K (Hartree): -403.227795
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1955.4799413221
Atomization energy at 298.15 K (kcal/mol): -1968.2259041301
Atomization enthalpy at 298.15 K (kcal/mol): -1979.487808153
Atomization free energy at 298.15 K (kcal/mol): -1819.7447245501