Molecule SMILES: OCC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.18813, 1.94375, 1.38736
Dipole moment mu (Debye): 3.2101
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 883.686
Zero-point vibrational energy (Hartree): 0.118203
Internal energy at 0 K (Hartree): -399.759658
Internal energy at 298.15 K (Hartree): -399.752046
Enthalpy at 298.15 K (Hartree): -399.751101
Free energy at 298.15 K (Hartree): -399.792469
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1450.090467812
Atomization energy at 298.15 K (kcal/mol): -1458.6452980091
Atomization enthalpy at 298.15 K (kcal/mol): -1466.942222007
Atomization free energy at 298.15 K (kcal/mol): -1350.044197906