Molecule SMILES: CCN=C1OCC1C=O
Rotational constants A, B, C (GHz): 2.99398, 0.9583, 0.81358
Dipole moment mu (Debye): 1.8891
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1456.0141
Zero-point vibrational energy (Hartree): 0.1458
Internal energy at 0 K (Hartree): -439.088056
Internal energy at 298.15 K (Hartree): -439.078606
Enthalpy at 298.15 K (Hartree): -439.077661
Free energy at 298.15 K (Hartree): -439.124401
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1751.972497532
Atomization energy at 298.15 K (kcal/mol): -1762.040251928
Atomization enthalpy at 298.15 K (kcal/mol): -1772.115536432
Atomization free energy at 298.15 K (kcal/mol): -1631.645764255