Molecule SMILES: CC(=O)N1CC2CCC12
Rotational constants A, B, C (GHz): 3.25143, 1.26251, 1.04085
Dipole moment mu (Debye): 3.7979
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1209.1289
Zero-point vibrational energy (Hartree): 0.170962
Internal energy at 0 K (Hartree): -403.155161
Internal energy at 298.15 K (Hartree): -403.146228
Enthalpy at 298.15 K (Hartree): -403.145284
Free energy at 298.15 K (Hartree): -403.190154
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1930.414721826
Atomization energy at 298.15 K (kcal/mol): -1942.584631372
Atomization enthalpy at 298.15 K (kcal/mol): -1953.846535395
Atomization free energy at 298.15 K (kcal/mol): -1796.124658281