Molecule SMILES: OCCCC1COC=N1
Rotational constants A, B, C (GHz): 5.28125, 0.64494, 0.60422
Dipole moment mu (Debye): 2.4535
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1813.7491
Zero-point vibrational energy (Hartree): 0.171393
Internal energy at 0 K (Hartree): -440.293482
Internal energy at 298.15 K (Hartree): -440.284023
Enthalpy at 298.15 K (Hartree): -440.283079
Free energy at 298.15 K (Hartree): -440.329278
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1880.5365414521
Atomization energy at 298.15 K (kcal/mol): -1892.3757537551
Atomization enthalpy at 298.15 K (kcal/mol): -1903.637657778
Atomization free energy at 298.15 K (kcal/mol): -1746.494343962