Molecule SMILES: CC(O)CC1=NON=C1
Rotational constants A, B, C (GHz): 4.38974, 0.92552, 0.79672
Dipole moment mu (Debye): 4.765
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1397.7385
Zero-point vibrational energy (Hartree): 0.135095
Internal energy at 0 K (Hartree): -455.109282
Internal energy at 298.15 K (Hartree): -455.100665
Enthalpy at 298.15 K (Hartree): -455.099721
Free energy at 298.15 K (Hartree): -455.143413
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1616.6878322221
Atomization energy at 298.15 K (kcal/mol): -1626.3891213621
Atomization enthalpy at 298.15 K (kcal/mol): -1635.87203737
Atomization free energy at 298.15 K (kcal/mol): -1501.3491679861