Molecule SMILES: CC1(C)C2C3CC3N12
Rotational constants A, B, C (GHz): 4.07337, 1.89369, 1.60078
Dipole moment mu (Debye): 1.3819
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 878.42
Zero-point vibrational energy (Hartree): 0.165171
Internal energy at 0 K (Hartree): -327.831774
Internal energy at 298.15 K (Hartree): -327.824293
Enthalpy at 298.15 K (Hartree): -327.823349
Free energy at 298.15 K (Hartree): -327.862863
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1768.010372554
Atomization energy at 298.15 K (kcal/mol): -1780.2028724241
Atomization enthalpy at 298.15 K (kcal/mol): -1790.872407951
Atomization free energy at 298.15 K (kcal/mol): -1640.6536559501