Molecule SMILES: CCC1CCC(=O)N1
Rotational constants A, B, C (GHz): 4.01204, 1.33841, 1.05749
Dipole moment mu (Debye): 3.9766
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1136.644
Zero-point vibrational energy (Hartree): 0.166949
Internal energy at 0 K (Hartree): -365.124019
Internal energy at 298.15 K (Hartree): -365.115866
Enthalpy at 298.15 K (Hartree): -365.114922
Free energy at 298.15 K (Hartree): -365.156815
Heat capacity at 298.15 K (cal/mol K): 30.38
Atomization energy at 0 K (kcal/mol): -1814.720887496
Atomization energy at 298.15 K (kcal/mol): -1826.4910738091
Atomization enthalpy at 298.15 K (kcal/mol): -1837.160609336
Atomization free energy at 298.15 K (kcal/mol): -1688.1793050831