Molecule SMILES: O=CN1CCC2CCC12
Rotational constants A, B, C (GHz): 3.24506, 1.28895, 1.0508
Dipole moment mu (Debye): 4.1389
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1177.7407
Zero-point vibrational energy (Hartree): 0.173571
Internal energy at 0 K (Hartree): -403.179481
Internal energy at 298.15 K (Hartree): -403.171525
Enthalpy at 298.15 K (Hartree): -403.17058
Free energy at 298.15 K (Hartree): -403.212729
Heat capacity at 298.15 K (cal/mol K): 30.386
Atomization energy at 0 K (kcal/mol): -1945.675740706
Atomization energy at 298.15 K (kcal/mol): -1958.458726545
Atomization enthalpy at 298.15 K (kcal/mol): -1969.720003059
Atomization free energy at 298.15 K (kcal/mol): -1810.290673956