Molecule SMILES: OC1(CC1)C1C2CCN12
Rotational constants A, B, C (GHz): 3.33198, 1.29335, 1.20294
Dipole moment mu (Debye): 0.9047
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1123.9047
Zero-point vibrational energy (Hartree): 0.171251
Internal energy at 0 K (Hartree): -403.07193
Internal energy at 298.15 K (Hartree): -403.063704
Enthalpy at 298.15 K (Hartree): -403.06276
Free energy at 298.15 K (Hartree): -403.105085
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1878.1865202471
Atomization energy at 298.15 K (kcal/mol): -1890.8000786561
Atomization enthalpy at 298.15 K (kcal/mol): -1902.061982679
Atomization free energy at 298.15 K (kcal/mol): -1742.74309516