Molecule SMILES: CC(C)OC(C)C1CN1
Rotational constants A, B, C (GHz): 2.3903, 1.11589, 0.85546
Dipole moment mu (Debye): 2.2217
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1471.1885
Zero-point vibrational energy (Hartree): 0.215356
Internal energy at 0 K (Hartree): -405.525049
Internal energy at 298.15 K (Hartree): -405.514236
Enthalpy at 298.15 K (Hartree): -405.513292
Free energy at 298.15 K (Hartree): -405.561481
Heat capacity at 298.15 K (cal/mol K): 39.619
Atomization energy at 0 K (kcal/mol): -2161.8375309901
Atomization energy at 298.15 K (kcal/mol): -2176.381934592
Atomization enthalpy at 298.15 K (kcal/mol): -2190.015822635
Atomization free energy at 298.15 K (kcal/mol): -2001.708529352