Molecule SMILES: OCC1C2CN2CC1=O
Rotational constants A, B, C (GHz): 2.88058, 1.43872, 1.07794
Dipole moment mu (Debye): 2.2129
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1113.8488
Zero-point vibrational energy (Hartree): 0.14853
Internal energy at 0 K (Hartree): -439.078098
Internal energy at 298.15 K (Hartree): -439.070195
Enthalpy at 298.15 K (Hartree): -439.069251
Free energy at 298.15 K (Hartree): -439.110706
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1745.7237629101
Atomization energy at 298.15 K (kcal/mol): -1756.762273729
Atomization enthalpy at 298.15 K (kcal/mol): -1766.838185742
Atomization free energy at 298.15 K (kcal/mol): -1623.0520285