Molecule SMILES: OCC1C2CN1C21CC1
Rotational constants A, B, C (GHz): 3.76066, 1.11922, 1.02942
Dipole moment mu (Debye): 2.5526
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1232.5278
Zero-point vibrational energy (Hartree): 0.171569
Internal energy at 0 K (Hartree): -403.037433
Internal energy at 298.15 K (Hartree): -403.029304
Enthalpy at 298.15 K (Hartree): -403.02836
Free energy at 298.15 K (Hartree): -403.070144
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1856.5393422741
Atomization energy at 298.15 K (kcal/mol): -1869.213769056
Atomization enthalpy at 298.15 K (kcal/mol): -1880.475673079
Atomization free energy at 298.15 K (kcal/mol): -1720.8173031911