Molecule SMILES: C1CN1C12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.60491, 1.30195, 1.19655
Dipole moment mu (Debye): 1.0374
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1140.1281
Zero-point vibrational energy (Hartree): 0.19699
Internal energy at 0 K (Hartree): -367.174046
Internal energy at 298.15 K (Hartree): -367.166419
Enthalpy at 298.15 K (Hartree): -367.165475
Free energy at 298.15 K (Hartree): -367.206074
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -2078.59846214
Atomization energy at 298.15 K (kcal/mol): -2093.3656314371
Atomization enthalpy at 298.15 K (kcal/mol): -2105.81352747
Atomization free energy at 298.15 K (kcal/mol): -1929.33289631