Molecule SMILES: CCC12CN3C1CC23C
Rotational constants A, B, C (GHz): 2.68698, 1.3379, 1.2962
Dipole moment mu (Debye): 1.9432
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1164.7626
Zero-point vibrational energy (Hartree): 0.193515
Internal energy at 0 K (Hartree): -367.132038
Internal energy at 298.15 K (Hartree): -367.123151
Enthalpy at 298.15 K (Hartree): -367.122206
Free energy at 298.15 K (Hartree): -367.165345
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -2052.238064068
Atomization energy at 298.15 K (kcal/mol): -2066.2145720251
Atomization enthalpy at 298.15 K (kcal/mol): -2078.661840549
Atomization free energy at 298.15 K (kcal/mol): -1903.7750822491