Molecule SMILES: CC12CCC(O)C1(C)N2
Rotational constants A, B, C (GHz): 2.18271, 1.70432, 1.28432
Dipole moment mu (Debye): 0.4893
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1113.0247
Zero-point vibrational energy (Hartree): 0.194159
Internal energy at 0 K (Hartree): -404.350692
Internal energy at 298.15 K (Hartree): -404.341359
Enthalpy at 298.15 K (Hartree): -404.340414
Free energy at 298.15 K (Hartree): -404.383918
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -2052.769564191
Atomization energy at 298.15 K (kcal/mol): -2066.4655756251
Atomization enthalpy at 298.15 K (kcal/mol): -2078.912844149
Atomization free energy at 298.15 K (kcal/mol): -1903.9997304711