Molecule SMILES: CN1C2COCC2C1=O
Rotational constants A, B, C (GHz): 2.5579, 1.69017, 1.24151
Dipole moment mu (Debye): 3.7875
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1043.0415
Zero-point vibrational energy (Hartree): 0.149179
Internal energy at 0 K (Hartree): -439.112226
Internal energy at 298.15 K (Hartree): -439.10416
Enthalpy at 298.15 K (Hartree): -439.103216
Free energy at 298.15 K (Hartree): -439.145208
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1767.1393900621
Atomization energy at 298.15 K (kcal/mol): -1778.075616914
Atomization enthalpy at 298.15 K (kcal/mol): -1788.151528927
Atomization free energy at 298.15 K (kcal/mol): -1644.702344018