Molecule SMILES: O=CCN1C2CCCC12
Rotational constants A, B, C (GHz): 3.38194, 0.96337, 0.94101
Dipole moment mu (Debye): 3.5048
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1341.8824
Zero-point vibrational energy (Hartree): 0.17109
Internal energy at 0 K (Hartree): -403.136508
Internal energy at 298.15 K (Hartree): -403.127882
Enthalpy at 298.15 K (Hartree): -403.126938
Free energy at 298.15 K (Hartree): -403.171523
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1918.709796449
Atomization energy at 298.15 K (kcal/mol): -1931.072351258
Atomization enthalpy at 298.15 K (kcal/mol): -1942.334255281
Atomization free energy at 298.15 K (kcal/mol): -1784.433538102