Molecule SMILES: CC(C1COC1)N1CC1
Rotational constants A, B, C (GHz): 2.9774, 1.09781, 0.85686
Dipole moment mu (Debye): 1.9056
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1386.3244
Zero-point vibrational energy (Hartree): 0.19376
Internal energy at 0 K (Hartree): -404.291866
Internal energy at 298.15 K (Hartree): -404.282514
Enthalpy at 298.15 K (Hartree): -404.28157
Free energy at 298.15 K (Hartree): -404.326536
Heat capacity at 298.15 K (cal/mol K): 34.504
Atomization energy at 0 K (kcal/mol): -2015.8557197571
Atomization energy at 298.15 K (kcal/mol): -2029.53980852
Atomization enthalpy at 298.15 K (kcal/mol): -2041.987704553
Atomization free energy at 298.15 K (kcal/mol): -1867.992009033