Molecule SMILES: C1CC1CCC(=O)N
Rotational constants A, B, C (GHz): 5.8929, 0.85464, 0.80974
Dipole moment mu (Debye): 3.4638
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1431.6572
Zero-point vibrational energy (Hartree): 0.164924
Internal energy at 0 K (Hartree): -365.089822
Internal energy at 298.15 K (Hartree): -365.080635
Enthalpy at 298.15 K (Hartree): -365.079691
Free energy at 298.15 K (Hartree): -365.125058
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1793.261962223
Atomization energy at 298.15 K (kcal/mol): -1804.38330423
Atomization enthalpy at 298.15 K (kcal/mol): -1815.052839757
Atomization free energy at 298.15 K (kcal/mol): -1668.25150177