Molecule SMILES: CC1(C)N2CC3C2C13O
Rotational constants A, B, C (GHz): 2.18006, 1.97294, 1.51958
Dipole moment mu (Debye): 2.1133
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 990.4723
Zero-point vibrational energy (Hartree): 0.169892
Internal energy at 0 K (Hartree): -403.07106
Internal energy at 298.15 K (Hartree): -403.062591
Enthalpy at 298.15 K (Hartree): -403.061647
Free energy at 298.15 K (Hartree): -403.103185
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1877.640587417
Atomization energy at 298.15 K (kcal/mol): -1890.1016611391
Atomization enthalpy at 298.15 K (kcal/mol): -1901.363565162
Atomization free energy at 298.15 K (kcal/mol): -1741.55082806