Molecule SMILES: CC1N2CCC3C2C13O
Rotational constants A, B, C (GHz): 2.39797, 1.85702, 1.44021
Dipole moment mu (Debye): 2.2642
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 998.5295
Zero-point vibrational energy (Hartree): 0.172358
Internal energy at 0 K (Hartree): -403.105547
Internal energy at 298.15 K (Hartree): -403.097706
Enthalpy at 298.15 K (Hartree): -403.096762
Free energy at 298.15 K (Hartree): -403.137195
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1899.2814903
Atomization energy at 298.15 K (kcal/mol): -1912.1366396741
Atomization enthalpy at 298.15 K (kcal/mol): -1923.398543697
Atomization free energy at 298.15 K (kcal/mol): -1762.8924091501