Molecule SMILES: CC1C2CN=COC12
Rotational constants A, B, C (GHz): 3.12518, 2.1678, 1.90954
Dipole moment mu (Debye): 2.0414
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 797.017
Zero-point vibrational energy (Hartree): 0.1442
Internal energy at 0 K (Hartree): -363.859538
Internal energy at 298.15 K (Hartree): -363.85248
Enthalpy at 298.15 K (Hartree): -363.851536
Free energy at 298.15 K (Hartree): -363.890749
Heat capacity at 298.15 K (cal/mol K): 26.792
Atomization energy at 0 K (kcal/mol): -1649.099299581
Atomization energy at 298.15 K (kcal/mol): -1659.7795027611
Atomization enthalpy at 298.15 K (kcal/mol): -1669.263046278
Atomization free energy at 298.15 K (kcal/mol): -1534.9340771751