Molecule SMILES: CC12CC(C1)(C2)N1CC1
Rotational constants A, B, C (GHz): 4.36526, 1.05162, 1.03406
Dipole moment mu (Debye): 1.1236
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1284.2626
Zero-point vibrational energy (Hartree): 0.194443
Internal energy at 0 K (Hartree): -367.140822
Internal energy at 298.15 K (Hartree): -367.132332
Enthalpy at 298.15 K (Hartree): -367.131387
Free energy at 298.15 K (Hartree): -367.173829
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -2057.7501031241
Atomization energy at 298.15 K (kcal/mol): -2071.9757321541
Atomization enthalpy at 298.15 K (kcal/mol): -2084.423000678
Atomization free energy at 298.15 K (kcal/mol): -1909.0988686051