Molecule SMILES: CC12C3CN1C3C21CC1
Rotational constants A, B, C (GHz): 3.06673, 1.59696, 1.3339
Dipole moment mu (Debye): 1.6301
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1041.9118
Zero-point vibrational energy (Hartree): 0.17081
Internal energy at 0 K (Hartree): -365.899386
Internal energy at 298.15 K (Hartree): -365.891599
Enthalpy at 298.15 K (Hartree): -365.890654
Free energy at 298.15 K (Hartree): -365.931159
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1906.589460114
Atomization energy at 298.15 K (kcal/mol): -1919.479122483
Atomization enthalpy at 298.15 K (kcal/mol): -1930.740398997
Atomization free energy at 298.15 K (kcal/mol): -1770.534841261