Molecule SMILES: C1COCC(=C1N)C=O
Rotational constants A, B, C (GHz): 2.33028, 1.49338, 0.94111
Dipole moment mu (Debye): 5.5862
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1211.295
Zero-point vibrational energy (Hartree): 0.148441
Internal energy at 0 K (Hartree): -439.109933
Internal energy at 298.15 K (Hartree): -439.101305
Enthalpy at 298.15 K (Hartree): -439.10036
Free energy at 298.15 K (Hartree): -439.143178
Heat capacity at 298.15 K (cal/mol K): 32.361
Atomization energy at 0 K (kcal/mol): -1765.7005119251
Atomization energy at 298.15 K (kcal/mol): -1776.284078719
Atomization enthalpy at 298.15 K (kcal/mol): -1786.359363223
Atomization free energy at 298.15 K (kcal/mol): -1643.428500748