Molecule SMILES: CC(C)N1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.00722, 1.13692, 1.03818
Dipole moment mu (Debye): 1.0162
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1264.9966
Zero-point vibrational energy (Hartree): 0.193712
Internal energy at 0 K (Hartree): -367.117991
Internal energy at 298.15 K (Hartree): -367.109509
Enthalpy at 298.15 K (Hartree): -367.108565
Free energy at 298.15 K (Hartree): -367.150958
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -2043.423445145
Atomization energy at 298.15 K (kcal/mol): -2057.6540942471
Atomization enthalpy at 298.15 K (kcal/mol): -2070.10199028
Atomization free energy at 298.15 K (kcal/mol): -1894.747110266