Molecule SMILES: CCCN=C(C)OCC
Rotational constants A, B, C (GHz): 3.18536, 0.66884, 0.5766
Dipole moment mu (Debye): 0.6642
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 2048.8828
Zero-point vibrational energy (Hartree): 0.214372
Internal energy at 0 K (Hartree): -405.570538
Internal energy at 298.15 K (Hartree): -405.558781
Enthalpy at 298.15 K (Hartree): -405.557837
Free energy at 298.15 K (Hartree): -405.609366
Heat capacity at 298.15 K (cal/mol K): 40.636
Atomization energy at 0 K (kcal/mol): -2190.382287891
Atomization energy at 298.15 K (kcal/mol): -2204.3343229971
Atomization enthalpy at 298.15 K (kcal/mol): -2217.96821104
Atomization free energy at 298.15 K (kcal/mol): -2031.7567978171