Molecule SMILES: OCC#CC1COC=N1
Rotational constants A, B, C (GHz): 5.51882, 0.65445, 0.6271
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1734.4448
Zero-point vibrational energy (Hartree): 0.124486
Internal energy at 0 K (Hartree): -437.852859
Internal energy at 298.15 K (Hartree): -437.843915
Enthalpy at 298.15 K (Hartree): -437.842971
Free energy at 298.15 K (Hartree): -437.889078
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1604.7268831731
Atomization energy at 298.15 K (kcal/mol): -1613.3350516351
Atomization enthalpy at 298.15 K (kcal/mol): -1622.224971638
Atomization free energy at 298.15 K (kcal/mol): -1497.692045534