Molecule SMILES: CC12CC(=O)N1CCC2
Rotational constants A, B, C (GHz): 2.26608, 1.78816, 1.305
Dipole moment mu (Debye): 3.7104
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1058.2501
Zero-point vibrational energy (Hartree): 0.172416
Internal energy at 0 K (Hartree): -403.189654
Internal energy at 298.15 K (Hartree): -403.181522
Enthalpy at 298.15 K (Hartree): -403.180577
Free energy at 298.15 K (Hartree): -403.222192
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1952.0593897631
Atomization energy at 298.15 K (kcal/mol): -1964.731934018
Atomization enthalpy at 298.15 K (kcal/mol): -1975.9932105321
Atomization free energy at 298.15 K (kcal/mol): -1816.2287916231