Molecule SMILES: CC1(O)C2CN=COC12
Rotational constants A, B, C (GHz): 3.0129, 1.41398, 1.31231
Dipole moment mu (Debye): 1.749
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1036.2853
Zero-point vibrational energy (Hartree): 0.148041
Internal energy at 0 K (Hartree): -439.076149
Internal energy at 298.15 K (Hartree): -439.067963
Enthalpy at 298.15 K (Hartree): -439.067019
Free energy at 298.15 K (Hartree): -439.108529
Heat capacity at 298.15 K (cal/mol K): 31.633
Atomization energy at 0 K (kcal/mol): -1744.500747869
Atomization energy at 298.15 K (kcal/mol): -1755.3616736411
Atomization enthalpy at 298.15 K (kcal/mol): -1765.437585654
Atomization free energy at 298.15 K (kcal/mol): -1621.6859414071