Molecule SMILES: CC12CC1(C)N1CC21
Rotational constants A, B, C (GHz): 2.65313, 2.44548, 1.82365
Dipole moment mu (Debye): 1.682
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 846.1435
Zero-point vibrational energy (Hartree): 0.16519
Internal energy at 0 K (Hartree): -327.873805
Internal energy at 298.15 K (Hartree): -327.866099
Enthalpy at 298.15 K (Hartree): -327.865155
Free energy at 298.15 K (Hartree): -327.90511
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1794.3852033331
Atomization energy at 298.15 K (kcal/mol): -1806.4365136781
Atomization enthalpy at 298.15 K (kcal/mol): -1817.106049205
Atomization free energy at 298.15 K (kcal/mol): -1667.164028673