Molecule SMILES: OC1C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.93874, 2.78543, 1.87609
Dipole moment mu (Debye): 2.2818
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 726.6644
Zero-point vibrational energy (Hartree): 0.120645
Internal energy at 0 K (Hartree): -399.733334
Internal energy at 298.15 K (Hartree): -399.727082
Enthalpy at 298.15 K (Hartree): -399.726137
Free energy at 298.15 K (Hartree): -399.76335
Heat capacity at 298.15 K (cal/mol K): 25.241
Atomization energy at 0 K (kcal/mol): -1433.5719208961
Atomization energy at 298.15 K (kcal/mol): -1442.980163333
Atomization enthalpy at 298.15 K (kcal/mol): -1451.277087331
Atomization free energy at 298.15 K (kcal/mol): -1331.771763335