Molecule SMILES: CC1(O)CC=CNC1=O
Rotational constants A, B, C (GHz): 2.30724, 1.79175, 1.2966
Dipole moment mu (Debye): 3.4797
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1021.7085
Zero-point vibrational energy (Hartree): 0.148213
Internal energy at 0 K (Hartree): -439.141378
Internal energy at 298.15 K (Hartree): -439.133022
Enthalpy at 298.15 K (Hartree): -439.132078
Free energy at 298.15 K (Hartree): -439.173766
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1785.43253243
Atomization energy at 298.15 K (kcal/mol): -1796.186781672
Atomization enthalpy at 298.15 K (kcal/mol): -1806.262693685
Atomization free energy at 298.15 K (kcal/mol): -1662.6227460401