Molecule SMILES: CC1CCOC2CN1C2
Rotational constants A, B, C (GHz): 2.55087, 1.66872, 1.26238
Dipole moment mu (Debye): 0.7446
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1088.2737
Zero-point vibrational energy (Hartree): 0.196483
Internal energy at 0 K (Hartree): -404.317139
Internal energy at 298.15 K (Hartree): -404.309213
Enthalpy at 298.15 K (Hartree): -404.308269
Free energy at 298.15 K (Hartree): -404.348963
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -2031.7147547141
Atomization energy at 298.15 K (kcal/mol): -2046.293671311
Atomization enthalpy at 298.15 K (kcal/mol): -2058.741567344
Atomization free energy at 298.15 K (kcal/mol): -1882.0651533761