Molecule SMILES: CC1N=COC1CO
Rotational constants A, B, C (GHz): 3.18752, 1.81684, 1.27425
Dipole moment mu (Debye): 0.2588
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 953.3929
Zero-point vibrational energy (Hartree): 0.142978
Internal energy at 0 K (Hartree): -401.010534
Internal energy at 298.15 K (Hartree): -401.002648
Enthalpy at 298.15 K (Hartree): -401.001704
Free energy at 298.15 K (Hartree): -401.043278
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1607.174795782
Atomization energy at 298.15 K (kcal/mol): -1617.334794001
Atomization enthalpy at 298.15 K (kcal/mol): -1626.818337518
Atomization free energy at 298.15 K (kcal/mol): -1493.715521001