Molecule SMILES: OCC12NC1CC2O
Rotational constants A, B, C (GHz): 3.13318, 1.82694, 1.44417
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 906.6891
Zero-point vibrational energy (Hartree): 0.142311
Internal energy at 0 K (Hartree): -400.943023
Internal energy at 298.15 K (Hartree): -400.9351
Enthalpy at 298.15 K (Hartree): -400.934156
Free energy at 298.15 K (Hartree): -400.975527
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1564.811035683
Atomization energy at 298.15 K (kcal/mol): -1574.947816069
Atomization enthalpy at 298.15 K (kcal/mol): -1584.431359586
Atomization free energy at 298.15 K (kcal/mol): -1451.201158742