Molecule SMILES: CC(O)CC1COC1=N
Rotational constants A, B, C (GHz): 3.03992, 0.93397, 0.85299
Dipole moment mu (Debye): 1.5546
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1440.4533
Zero-point vibrational energy (Hartree): 0.169971
Internal energy at 0 K (Hartree): -440.286561
Internal energy at 298.15 K (Hartree): -440.276914
Enthalpy at 298.15 K (Hartree): -440.275969
Free energy at 298.15 K (Hartree): -440.321689
Heat capacity at 298.15 K (cal/mol K): 35.11
Atomization energy at 0 K (kcal/mol): -1876.1935516631
Atomization energy at 298.15 K (kcal/mol): -1887.9147922741
Atomization enthalpy at 298.15 K (kcal/mol): -1899.176068788
Atomization free energy at 298.15 K (kcal/mol): -1741.7321781611