Molecule SMILES: CC1N=COC1CC#N
Rotational constants A, B, C (GHz): 3.15644, 1.16506, 0.91359
Dipole moment mu (Debye): 3.3487
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1244.538
Zero-point vibrational energy (Hartree): 0.13667
Internal energy at 0 K (Hartree): -418.039134
Internal energy at 298.15 K (Hartree): -418.030625
Enthalpy at 298.15 K (Hartree): -418.029681
Free energy at 298.15 K (Hartree): -418.073285
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1709.345183653
Atomization energy at 298.15 K (kcal/mol): -1719.114871274
Atomization enthalpy at 298.15 K (kcal/mol): -1728.597787282
Atomization free energy at 298.15 K (kcal/mol): -1594.275093269