Molecule SMILES: CCCCCC1CN1C
Rotational constants A, B, C (GHz): 4.36374, 0.54107, 0.51288
Dipole moment mu (Debye): 1.2321
Isotropic polarizability alpha (Bohr^3): 94.45
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 2284.1118
Zero-point vibrational energy (Hartree): 0.239186
Internal energy at 0 K (Hartree): -369.591776
Internal energy at 298.15 K (Hartree): -369.580591
Enthalpy at 298.15 K (Hartree): -369.579647
Free energy at 298.15 K (Hartree): -369.629175
Heat capacity at 298.15 K (cal/mol K): 40.447
Atomization energy at 0 K (kcal/mol): -2340.042556882
Atomization energy at 298.15 K (kcal/mol): -2356.1312601331
Atomization enthalpy at 298.15 K (kcal/mol): -2370.951140186
Atomization free energy at 298.15 K (kcal/mol): -2167.405418347