Molecule SMILES: CCCN=C(CO)OC
Rotational constants A, B, C (GHz): 2.4565, 0.82108, 0.65068
Dipole moment mu (Debye): 1.4188
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1790.2836
Zero-point vibrational energy (Hartree): 0.191788
Internal energy at 0 K (Hartree): -441.48352
Internal energy at 298.15 K (Hartree): -441.472238
Enthalpy at 298.15 K (Hartree): -441.471294
Free energy at 298.15 K (Hartree): -441.521708
Heat capacity at 298.15 K (cal/mol K): 38.94
Atomization energy at 0 K (kcal/mol): -1999.44447688
Atomization energy at 298.15 K (kcal/mol): -2011.9168457641
Atomization enthalpy at 298.15 K (kcal/mol): -2024.364741797
Atomization free energy at 298.15 K (kcal/mol): -1853.532319146