Molecule SMILES: CC12CC1(C)N1CC1C2
Rotational constants A, B, C (GHz): 2.33876, 1.82261, 1.39023
Dipole moment mu (Debye): 1.3976
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1056.8691
Zero-point vibrational energy (Hartree): 0.194844
Internal energy at 0 K (Hartree): -367.194501
Internal energy at 298.15 K (Hartree): -367.18604
Enthalpy at 298.15 K (Hartree): -367.185096
Free energy at 298.15 K (Hartree): -367.226695
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -2091.434158735
Atomization energy at 298.15 K (kcal/mol): -2105.6779855261
Atomization enthalpy at 298.15 K (kcal/mol): -2118.125881559
Atomization free energy at 298.15 K (kcal/mol): -1942.2727593991