Molecule SMILES: CCCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.85261, 0.9071, 0.83101
Dipole moment mu (Debye): 1.7524
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1496.4421
Zero-point vibrational energy (Hartree): 0.194191
Internal energy at 0 K (Hartree): -367.119117
Internal energy at 298.15 K (Hartree): -367.110271
Enthalpy at 298.15 K (Hartree): -367.109327
Free energy at 298.15 K (Hartree): -367.153534
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -2044.1300202791
Atomization energy at 298.15 K (kcal/mol): -2058.1322561051
Atomization enthalpy at 298.15 K (kcal/mol): -2070.580152138
Atomization free energy at 298.15 K (kcal/mol): -1896.3635734501