Molecule SMILES: CN=C1OCC1C=O
Rotational constants A, B, C (GHz): 4.00838, 1.41252, 1.17302
Dipole moment mu (Debye): 1.9211
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1023.5564
Zero-point vibrational energy (Hartree): 0.117373
Internal energy at 0 K (Hartree): -399.796968
Internal energy at 298.15 K (Hartree): -399.788781
Enthalpy at 298.15 K (Hartree): -399.787836
Free energy at 298.15 K (Hartree): -399.830519
Heat capacity at 298.15 K (cal/mol K): 27.606
Atomization energy at 0 K (kcal/mol): -1473.502828602
Atomization energy at 298.15 K (kcal/mol): -1481.696841124
Atomization enthalpy at 298.15 K (kcal/mol): -1489.993765122
Atomization free energy at 298.15 K (kcal/mol): -1373.920915356