Molecule SMILES: OCC1C2CN1C2C=O
Rotational constants A, B, C (GHz): 2.54923, 1.35755, 1.03553
Dipole moment mu (Debye): 4.3592
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1173.7402
Zero-point vibrational energy (Hartree): 0.147376
Internal energy at 0 K (Hartree): -438.990471
Internal energy at 298.15 K (Hartree): -438.982163
Enthalpy at 298.15 K (Hartree): -438.981219
Free energy at 298.15 K (Hartree): -439.024008
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1690.7370317671
Atomization energy at 298.15 K (kcal/mol): -1701.521401441
Atomization enthalpy at 298.15 K (kcal/mol): -1711.597313454
Atomization free energy at 298.15 K (kcal/mol): -1568.6482532181