Molecule SMILES: CCCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.47005, 0.81015, 0.80439
Dipole moment mu (Debye): 1.7313
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1549.5996
Zero-point vibrational energy (Hartree): 0.194675
Internal energy at 0 K (Hartree): -367.116849
Internal energy at 298.15 K (Hartree): -367.108385
Enthalpy at 298.15 K (Hartree): -367.107441
Free energy at 298.15 K (Hartree): -367.150462
Heat capacity at 298.15 K (cal/mol K): 32.642
Atomization energy at 0 K (kcal/mol): -2042.7068298671
Atomization energy at 298.15 K (kcal/mol): -2056.9487741311
Atomization enthalpy at 298.15 K (kcal/mol): -2069.396670164
Atomization free energy at 298.15 K (kcal/mol): -1894.4358658021