Molecule SMILES: CC1N=COCC11CO1
Rotational constants A, B, C (GHz): 2.30625, 1.79494, 1.29851
Dipole moment mu (Debye): 2.8931
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1026.09
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -439.075369
Internal energy at 298.15 K (Hartree): -439.067325
Enthalpy at 298.15 K (Hartree): -439.066381
Free energy at 298.15 K (Hartree): -439.107933
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1744.0112908491
Atomization energy at 298.15 K (kcal/mol): -1754.961322899
Atomization enthalpy at 298.15 K (kcal/mol): -1765.037234912
Atomization free energy at 298.15 K (kcal/mol): -1621.311946043