Molecule SMILES: CCCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.22549, 0.84526, 0.8332
Dipole moment mu (Debye): 1.5004
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1510.7024
Zero-point vibrational energy (Hartree): 0.194596
Internal energy at 0 K (Hartree): -367.119449
Internal energy at 298.15 K (Hartree): -367.110984
Enthalpy at 298.15 K (Hartree): -367.11004
Free energy at 298.15 K (Hartree): -367.153086
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -2044.338353267
Atomization energy at 298.15 K (kcal/mol): -2058.5796700221
Atomization enthalpy at 298.15 K (kcal/mol): -2071.027566055
Atomization free energy at 298.15 K (kcal/mol): -1896.082449418