Molecule SMILES: CN1C2C3(C)CC1C23C
Rotational constants A, B, C (GHz): 2.44474, 1.57598, 1.28951
Dipole moment mu (Debye): 0.8684
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1133.9927
Zero-point vibrational energy (Hartree): 0.19334
Internal energy at 0 K (Hartree): -367.154922
Internal energy at 298.15 K (Hartree): -367.145836
Enthalpy at 298.15 K (Hartree): -367.144892
Free energy at 298.15 K (Hartree): -367.187953
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -2066.597980024
Atomization energy at 298.15 K (kcal/mol): -2080.44961369
Atomization enthalpy at 298.15 K (kcal/mol): -2092.897509723
Atomization free energy at 298.15 K (kcal/mol): -1917.961805721