Molecule SMILES: CCCC12C3CC1CN23
Rotational constants A, B, C (GHz): 3.91007, 0.98176, 0.94118
Dipole moment mu (Debye): 1.6874
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1390.704
Zero-point vibrational energy (Hartree): 0.195114
Internal energy at 0 K (Hartree): -367.156072
Internal energy at 298.15 K (Hartree): -367.147482
Enthalpy at 298.15 K (Hartree): -367.146537
Free energy at 298.15 K (Hartree): -367.189787
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -2067.3196153741
Atomization energy at 298.15 K (kcal/mol): -2081.4824935041
Atomization enthalpy at 298.15 K (kcal/mol): -2093.929762028
Atomization free energy at 298.15 K (kcal/mol): -1919.1126572271