Molecule SMILES: O=CC12CC3C(CC1)N23
Rotational constants A, B, C (GHz): 3.32272, 1.51975, 1.30414
Dipole moment mu (Debye): 3.1701
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1003.271
Zero-point vibrational energy (Hartree): 0.14914
Internal energy at 0 K (Hartree): -401.929334
Internal energy at 298.15 K (Hartree): -401.922032
Enthalpy at 298.15 K (Hartree): -401.921088
Free energy at 298.15 K (Hartree): -401.961273
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1789.048866797
Atomization energy at 298.15 K (kcal/mol): -1800.4651380341
Atomization enthalpy at 298.15 K (kcal/mol): -1810.541050047
Atomization free energy at 298.15 K (kcal/mol): -1666.2133525381