Molecule SMILES: CN1C2(C)C3CC2C13C
Rotational constants A, B, C (GHz): 2.22466, 1.98468, 1.27792
Dipole moment mu (Debye): 0.9441
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1089.8884
Zero-point vibrational energy (Hartree): 0.19264
Internal energy at 0 K (Hartree): -367.132765
Internal energy at 298.15 K (Hartree): -367.123776
Enthalpy at 298.15 K (Hartree): -367.122832
Free energy at 298.15 K (Hartree): -367.165451
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -2052.694263111
Atomization energy at 298.15 K (kcal/mol): -2066.6067651501
Atomization enthalpy at 298.15 K (kcal/mol): -2079.054661183
Atomization free energy at 298.15 K (kcal/mol): -1903.841598203