Molecule SMILES: CCCCCCN1CC1
Rotational constants A, B, C (GHz): 7.38925, 0.42965, 0.42093
Dipole moment mu (Debye): 1.0392
Isotropic polarizability alpha (Bohr^3): 95.13
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 2698.4441
Zero-point vibrational energy (Hartree): 0.239634
Internal energy at 0 K (Hartree): -369.592984
Internal energy at 298.15 K (Hartree): -369.581894
Enthalpy at 298.15 K (Hartree): -369.58095
Free energy at 298.15 K (Hartree): -369.630589
Heat capacity at 298.15 K (cal/mol K): 39.717
Atomization energy at 0 K (kcal/mol): -2340.8005877541
Atomization energy at 298.15 K (kcal/mol): -2356.9489043601
Atomization enthalpy at 298.15 K (kcal/mol): -2371.768784413
Atomization free energy at 298.15 K (kcal/mol): -2168.2927160731