Molecule SMILES: O=C1CCCC2(CN2)C1
Rotational constants A, B, C (GHz): 2.63075, 1.43582, 1.08581
Dipole moment mu (Debye): 4.2513
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1159.0305
Zero-point vibrational energy (Hartree): 0.172733
Internal energy at 0 K (Hartree): -403.162533
Internal energy at 298.15 K (Hartree): -403.154473
Enthalpy at 298.15 K (Hartree): -403.153529
Free energy at 298.15 K (Hartree): -403.195232
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1935.0407181741
Atomization energy at 298.15 K (kcal/mol): -1947.7584430771
Atomization enthalpy at 298.15 K (kcal/mol): -1959.0203471
Atomization free energy at 298.15 K (kcal/mol): -1799.311148983