Molecule SMILES: CC1CN=C(O1)C=O
Rotational constants A, B, C (GHz): 5.22405, 1.34371, 1.15603
Dipole moment mu (Debye): 4.2403
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1018.4927
Zero-point vibrational energy (Hartree): 0.118251
Internal energy at 0 K (Hartree): -399.822385
Internal energy at 298.15 K (Hartree): -399.814697
Enthalpy at 298.15 K (Hartree): -399.813753
Free energy at 298.15 K (Hartree): -399.855151
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1489.452224855
Atomization energy at 298.15 K (kcal/mol): -1497.9593643681
Atomization enthalpy at 298.15 K (kcal/mol): -1506.256915875
Atomization free energy at 298.15 K (kcal/mol): -1389.377717044