Molecule SMILES: C1CC1C1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.07871, 1.19681, 1.12336
Dipole moment mu (Debye): 1.6071
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1163.32
Zero-point vibrational energy (Hartree): 0.172895
Internal energy at 0 K (Hartree): -365.927005
Internal energy at 298.15 K (Hartree): -365.919682
Enthalpy at 298.15 K (Hartree): -365.918737
Free energy at 298.15 K (Hartree): -365.959146
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1923.9206311851
Atomization energy at 298.15 K (kcal/mol): -1937.1014577301
Atomization enthalpy at 298.15 K (kcal/mol): -1948.362734244
Atomization free energy at 298.15 K (kcal/mol): -1788.096935644