Molecule SMILES: CC1CCC(=O)C(C)N1
Rotational constants A, B, C (GHz): 2.51912, 1.32983, 0.94637
Dipole moment mu (Debye): 2.4562
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1304.3062
Zero-point vibrational energy (Hartree): 0.194803
Internal energy at 0 K (Hartree): -404.384464
Internal energy at 298.15 K (Hartree): -404.375122
Enthalpy at 298.15 K (Hartree): -404.374178
Free energy at 298.15 K (Hartree): -404.418362
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -2073.961798139
Atomization energy at 298.15 K (kcal/mol): -2087.652161992
Atomization enthalpy at 298.15 K (kcal/mol): -2100.100058025
Atomization free energy at 298.15 K (kcal/mol): -1925.6136504671