Molecule SMILES: CCC12CC3CC1(C)N23
Rotational constants A, B, C (GHz): 2.64784, 1.55125, 1.14489
Dipole moment mu (Debye): 1.5712
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1169.3677
Zero-point vibrational energy (Hartree): 0.19441
Internal energy at 0 K (Hartree): -367.173852
Internal energy at 298.15 K (Hartree): -367.165015
Enthalpy at 298.15 K (Hartree): -367.164071
Free energy at 298.15 K (Hartree): -367.207174
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -2078.4767253941
Atomization energy at 298.15 K (kcal/mol): -2092.4846088011
Atomization enthalpy at 298.15 K (kcal/mol): -2104.932504834
Atomization free energy at 298.15 K (kcal/mol): -1930.0231562101