Molecule SMILES: CC12CC3CC(C1O)N23
Rotational constants A, B, C (GHz): 2.32672, 1.98252, 1.51679
Dipole moment mu (Debye): 1.7234
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 975.2145
Zero-point vibrational energy (Hartree): 0.17188
Internal energy at 0 K (Hartree): -403.099357
Internal energy at 298.15 K (Hartree): -403.091429
Enthalpy at 298.15 K (Hartree): -403.090485
Free energy at 298.15 K (Hartree): -403.131181
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1895.3972095901
Atomization energy at 298.15 K (kcal/mol): -1908.1977656811
Atomization enthalpy at 298.15 K (kcal/mol): -1919.459669704
Atomization free energy at 298.15 K (kcal/mol): -1759.1185700241