Molecule SMILES: OCC12CN1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.10031, 1.31023, 1.2339
Dipole moment mu (Debye): 3.4705
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1059.4858
Zero-point vibrational energy (Hartree): 0.124834
Internal energy at 0 K (Hartree): -437.88735
Internal energy at 298.15 K (Hartree): -437.879599
Enthalpy at 298.15 K (Hartree): -437.878654
Free energy at 298.15 K (Hartree): -437.919902
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1626.3702960921
Atomization energy at 298.15 K (kcal/mol): -1635.727082791
Atomization enthalpy at 298.15 K (kcal/mol): -1644.616375285
Atomization free energy at 298.15 K (kcal/mol): -1517.03438295