Molecule SMILES: CCCN=C(C=O)OC
Rotational constants A, B, C (GHz): 2.53781, 0.95926, 0.74263
Dipole moment mu (Debye): 1.7033
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1579.9137
Zero-point vibrational energy (Hartree): 0.167899
Internal energy at 0 K (Hartree): -440.292892
Internal energy at 298.15 K (Hartree): -440.28223
Enthalpy at 298.15 K (Hartree): -440.281286
Free energy at 298.15 K (Hartree): -440.32951
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -1880.166311142
Atomization energy at 298.15 K (kcal/mol): -1891.2506301181
Atomization enthalpy at 298.15 K (kcal/mol): -1902.512534141
Atomization free energy at 298.15 K (kcal/mol): -1746.6399260501