Molecule SMILES: CC1(O)CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 3.35031, 1.15295, 1.1196
Dipole moment mu (Debye): 1.3304
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1201.8775
Zero-point vibrational energy (Hartree): 0.170433
Internal energy at 0 K (Hartree): -403.133598
Internal energy at 298.15 K (Hartree): -403.124794
Enthalpy at 298.15 K (Hartree): -403.12385
Free energy at 298.15 K (Hartree): -403.166855
Heat capacity at 298.15 K (cal/mol K): 34.58
Atomization energy at 0 K (kcal/mol): -1916.8837452591
Atomization energy at 298.15 K (kcal/mol): -1929.134603466
Atomization enthalpy at 298.15 K (kcal/mol): -1940.396507489
Atomization free energy at 298.15 K (kcal/mol): -1781.50432609