Molecule SMILES: CN1C2C3CC1(C)C23C
Rotational constants A, B, C (GHz): 2.38286, 1.66122, 1.4155
Dipole moment mu (Debye): 0.6656
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1085.3751
Zero-point vibrational energy (Hartree): 0.193119
Internal energy at 0 K (Hartree): -367.157622
Internal energy at 298.15 K (Hartree): -367.14854
Enthalpy at 298.15 K (Hartree): -367.147596
Free energy at 298.15 K (Hartree): -367.190567
Heat capacity at 298.15 K (cal/mol K): 35.526
Atomization energy at 0 K (kcal/mol): -2068.292254324
Atomization energy at 298.15 K (kcal/mol): -2082.1463980261
Atomization enthalpy at 298.15 K (kcal/mol): -2094.594294059
Atomization free energy at 298.15 K (kcal/mol): -1919.602114247