Molecule SMILES: C1CC1N=COCCO
Rotational constants A, B, C (GHz): 6.09856, 0.53851, 0.51746
Dipole moment mu (Debye): 2.5215
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 2146.3134
Zero-point vibrational energy (Hartree): 0.169202
Internal energy at 0 K (Hartree): -440.258235
Internal energy at 298.15 K (Hartree): -440.248294
Enthalpy at 298.15 K (Hartree): -440.24735
Free energy at 298.15 K (Hartree): -440.294943
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1858.4187317291
Atomization energy at 298.15 K (kcal/mol): -1869.955484694
Atomization enthalpy at 298.15 K (kcal/mol): -1881.217388717
Atomization free energy at 298.15 K (kcal/mol): -1724.948822447