Molecule SMILES: C1CC1C12CC3C(C1)N23
Rotational constants A, B, C (GHz): 3.8651, 1.31099, 1.22695
Dipole moment mu (Debye): 1.6218
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1095.8558
Zero-point vibrational energy (Hartree): 0.172832
Internal energy at 0 K (Hartree): -365.94259
Internal energy at 298.15 K (Hartree): -365.93521
Enthalpy at 298.15 K (Hartree): -365.934265
Free energy at 298.15 K (Hartree): -365.974593
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1933.7003589501
Atomization energy at 298.15 K (kcal/mol): -1946.8454174821
Atomization enthalpy at 298.15 K (kcal/mol): -1958.106693996
Atomization free energy at 298.15 K (kcal/mol): -1797.7900671671