Molecule SMILES: CN1C2CCCC(=O)C12
Rotational constants A, B, C (GHz): 2.09234, 1.7619, 1.27553
Dipole moment mu (Debye): 3.3692
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1081.2791
Zero-point vibrational energy (Hartree): 0.172283
Internal energy at 0 K (Hartree): -403.148116
Internal energy at 298.15 K (Hartree): -403.139826
Enthalpy at 298.15 K (Hartree): -403.138881
Free energy at 298.15 K (Hartree): -403.180971
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1925.9939209211
Atomization energy at 298.15 K (kcal/mol): -1938.5673187541
Atomization enthalpy at 298.15 K (kcal/mol): -1949.828595268
Atomization free energy at 298.15 K (kcal/mol): -1790.362243134