Molecule SMILES: CN1C2C3C1CCC23C
Rotational constants A, B, C (GHz): 2.83757, 1.60221, 1.25016
Dipole moment mu (Debye): 0.9696
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1108.9991
Zero-point vibrational energy (Hartree): 0.195395
Internal energy at 0 K (Hartree): -367.178268
Internal energy at 298.15 K (Hartree): -367.170099
Enthalpy at 298.15 K (Hartree): -367.169155
Free energy at 298.15 K (Hartree): -367.210274
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -2081.247805138
Atomization energy at 298.15 K (kcal/mol): -2095.674864557
Atomization enthalpy at 298.15 K (kcal/mol): -2108.12276059
Atomization free energy at 298.15 K (kcal/mol): -1931.96843411