Molecule SMILES: CCCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.61767, 0.69055, 0.67159
Dipole moment mu (Debye): 2.0817
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1812.2928
Zero-point vibrational energy (Hartree): 0.218049
Internal energy at 0 K (Hartree): -368.343593
Internal energy at 298.15 K (Hartree): -368.334151
Enthalpy at 298.15 K (Hartree): -368.333207
Free energy at 298.15 K (Hartree): -368.378811
Heat capacity at 298.15 K (cal/mol K): 35.602
Atomization energy at 0 K (kcal/mol): -2184.6481106491
Atomization energy at 298.15 K (kcal/mol): -2200.0534565991
Atomization enthalpy at 298.15 K (kcal/mol): -2213.687344642
Atomization free energy at 298.15 K (kcal/mol): -2024.0133367571