Molecule SMILES: CC(C)OCCN1CC1
Rotational constants A, B, C (GHz): 4.80154, 0.58159, 0.56092
Dipole moment mu (Debye): 0.9642
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 2095.6366
Zero-point vibrational energy (Hartree): 0.215154
Internal energy at 0 K (Hartree): -405.513659
Internal energy at 298.15 K (Hartree): -405.502804
Enthalpy at 298.15 K (Hartree): -405.501859
Free energy at 298.15 K (Hartree): -405.550962
Heat capacity at 298.15 K (cal/mol K): 38.848
Atomization energy at 0 K (kcal/mol): -2154.6902034801
Atomization energy at 298.15 K (kcal/mol): -2169.2082517041
Atomization enthalpy at 298.15 K (kcal/mol): -2182.8415122381
Atomization free energy at 298.15 K (kcal/mol): -1995.1077621811