Molecule SMILES: CCC1OCC1OC=N
Rotational constants A, B, C (GHz): 2.60172, 1.01946, 0.78874
Dipole moment mu (Debye): 3.0033
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1481.3576
Zero-point vibrational energy (Hartree): 0.169464
Internal energy at 0 K (Hartree): -440.263563
Internal energy at 298.15 K (Hartree): -440.253764
Enthalpy at 298.15 K (Hartree): -440.25282
Free energy at 298.15 K (Hartree): -440.300191
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1861.762099681
Atomization energy at 298.15 K (kcal/mol): -1873.387958924
Atomization enthalpy at 298.15 K (kcal/mol): -1884.649862947
Atomization free energy at 298.15 K (kcal/mol): -1728.241989679