Molecule SMILES: CC1N(C)CC11CCO1
Rotational constants A, B, C (GHz): 3.21179, 1.21085, 1.0476
Dipole moment mu (Debye): 2.3325
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1254.9477
Zero-point vibrational energy (Hartree): 0.193071
Internal energy at 0 K (Hartree): -404.305881
Internal energy at 298.15 K (Hartree): -404.296495
Enthalpy at 298.15 K (Hartree): -404.29555
Free energy at 298.15 K (Hartree): -404.34016
Heat capacity at 298.15 K (cal/mol K): 35.147
Atomization energy at 0 K (kcal/mol): -2024.650258392
Atomization energy at 298.15 K (kcal/mol): -2038.3130118491
Atomization enthalpy at 298.15 K (kcal/mol): -2050.760280373
Atomization free energy at 298.15 K (kcal/mol): -1876.5411916491