Molecule SMILES: CCC1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.07994, 1.18383, 0.94359
Dipole moment mu (Debye): 4.2437
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1283.6123
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -403.163749
Internal energy at 298.15 K (Hartree): -403.155181
Enthalpy at 298.15 K (Hartree): -403.154237
Free energy at 298.15 K (Hartree): -403.197363
Heat capacity at 298.15 K (cal/mol K): 32.478
Atomization energy at 0 K (kcal/mol): -1935.8037691181
Atomization energy at 298.15 K (kcal/mol): -1948.2027194491
Atomization enthalpy at 298.15 K (kcal/mol): -1959.464623472
Atomization free energy at 298.15 K (kcal/mol): -1800.6483706621