Molecule SMILES: CC1(OCCO1)C1CN1
Rotational constants A, B, C (GHz): 2.5319, 1.51888, 1.30273
Dipole moment mu (Debye): 2.5433
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1081.0331
Zero-point vibrational energy (Hartree): 0.171391
Internal energy at 0 K (Hartree): -440.261604
Internal energy at 298.15 K (Hartree): -440.252948
Enthalpy at 298.15 K (Hartree): -440.252004
Free energy at 298.15 K (Hartree): -440.295098
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1860.5328095501
Atomization energy at 298.15 K (kcal/mol): -1872.8759115801
Atomization enthalpy at 298.15 K (kcal/mol): -1884.137815603
Atomization free energy at 298.15 K (kcal/mol): -1725.046086342