Molecule SMILES: CCC12CC3C1N3C2C
Rotational constants A, B, C (GHz): 2.52477, 1.54556, 1.25264
Dipole moment mu (Debye): 1.8328
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1129.0795
Zero-point vibrational energy (Hartree): 0.194308
Internal energy at 0 K (Hartree): -367.156688
Internal energy at 298.15 K (Hartree): -367.147992
Enthalpy at 298.15 K (Hartree): -367.147048
Free energy at 298.15 K (Hartree): -367.189728
Heat capacity at 298.15 K (cal/mol K): 34.156
Atomization energy at 0 K (kcal/mol): -2067.706160918
Atomization energy at 298.15 K (kcal/mol): -2081.8025230941
Atomization enthalpy at 298.15 K (kcal/mol): -2094.250419127
Atomization free energy at 298.15 K (kcal/mol): -1919.0756341961