Molecule SMILES: O=CN1C2COCC12
Rotational constants A, B, C (GHz): 3.56985, 2.0349, 1.87083
Dipole moment mu (Debye): 3.9799
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 765.9004
Zero-point vibrational energy (Hartree): 0.120191
Internal energy at 0 K (Hartree): -399.791924
Internal energy at 298.15 K (Hartree): -399.785308
Enthalpy at 298.15 K (Hartree): -399.784363
Free energy at 298.15 K (Hartree): -399.8228
Heat capacity at 298.15 K (cal/mol K): 24.518
Atomization energy at 0 K (kcal/mol): -1470.337673206
Atomization energy at 298.15 K (kcal/mol): -1479.517502367
Atomization enthalpy at 298.15 K (kcal/mol): -1487.814426365
Atomization free energy at 298.15 K (kcal/mol): -1369.077173385