Molecule SMILES: CC1C2CC3(C)CC3N12
Rotational constants A, B, C (GHz): 3.15473, 1.3714, 1.26694
Dipole moment mu (Debye): 1.4442
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1130.9621
Zero-point vibrational energy (Hartree): 0.195367
Internal energy at 0 K (Hartree): -367.173621
Internal energy at 298.15 K (Hartree): -367.165267
Enthalpy at 298.15 K (Hartree): -367.164323
Free energy at 298.15 K (Hartree): -367.205869
Heat capacity at 298.15 K (cal/mol K): 33.941
Atomization energy at 0 K (kcal/mol): -2078.3317708151
Atomization energy at 298.15 K (kcal/mol): -2092.6427410691
Atomization enthalpy at 298.15 K (kcal/mol): -2105.090637102
Atomization free energy at 298.15 K (kcal/mol): -1929.2042569651