Molecule SMILES: CCC(O)C1COC1=N
Rotational constants A, B, C (GHz): 3.05246, 1.06295, 0.94424
Dipole moment mu (Debye): 1.676
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1331.4274
Zero-point vibrational energy (Hartree): 0.170425
Internal energy at 0 K (Hartree): -440.287892
Internal energy at 298.15 K (Hartree): -440.278427
Enthalpy at 298.15 K (Hartree): -440.277483
Free energy at 298.15 K (Hartree): -440.322568
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1877.0287661421
Atomization energy at 298.15 K (kcal/mol): -1888.8642133911
Atomization enthalpy at 298.15 K (kcal/mol): -1900.126117414
Atomization free energy at 298.15 K (kcal/mol): -1742.283758572