Molecule SMILES: CC1(C)C2C3CC2N13
Rotational constants A, B, C (GHz): 4.35947, 1.95285, 1.64804
Dipole moment mu (Debye): 1.5664
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 856.6701
Zero-point vibrational energy (Hartree): 0.165194
Internal energy at 0 K (Hartree): -327.83467
Internal energy at 298.15 K (Hartree): -327.827411
Enthalpy at 298.15 K (Hartree): -327.826466
Free energy at 298.15 K (Hartree): -327.865498
Heat capacity at 298.15 K (cal/mol K): 29.181
Atomization energy at 0 K (kcal/mol): -1769.8276386181
Atomization energy at 298.15 K (kcal/mol): -1782.1594454861
Atomization enthalpy at 298.15 K (kcal/mol): -1792.828353504
Atomization free energy at 298.15 K (kcal/mol): -1642.3071421651