Molecule SMILES: OCCC1COC=N1
Rotational constants A, B, C (GHz): 5.84004, 1.03096, 0.94047
Dipole moment mu (Debye): 1.7098
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1206.6723
Zero-point vibrational energy (Hartree): 0.143231
Internal energy at 0 K (Hartree): -401.005453
Internal energy at 298.15 K (Hartree): -400.997408
Enthalpy at 298.15 K (Hartree): -400.996464
Free energy at 298.15 K (Hartree): -401.038873
Heat capacity at 298.15 K (cal/mol K): 28.296
Atomization energy at 0 K (kcal/mol): -1603.986422553
Atomization energy at 298.15 K (kcal/mol): -1614.0466468411
Atomization enthalpy at 298.15 K (kcal/mol): -1623.530190358
Atomization free energy at 298.15 K (kcal/mol): -1490.951343856