Molecule SMILES: CC(COC=N)CC=O
Rotational constants A, B, C (GHz): 6.35797, 0.5604, 0.53647
Dipole moment mu (Debye): 2.8526
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1994.868
Zero-point vibrational energy (Hartree): 0.167481
Internal energy at 0 K (Hartree): -440.292626
Internal energy at 298.15 K (Hartree): -440.281817
Enthalpy at 298.15 K (Hartree): -440.280873
Free energy at 298.15 K (Hartree): -440.330961
Heat capacity at 298.15 K (cal/mol K): 36.222
Atomization energy at 0 K (kcal/mol): -1879.999393748
Atomization energy at 298.15 K (kcal/mol): -1890.991468901
Atomization enthalpy at 298.15 K (kcal/mol): -1902.253372924
Atomization free energy at 298.15 K (kcal/mol): -1747.550441609