Molecule SMILES: CC12C3OC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.57872, 1.7404, 1.29092
Dipole moment mu (Debye): 5.2129
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 992.0767
Zero-point vibrational energy (Hartree): 0.124201
Internal energy at 0 K (Hartree): -400.695545
Internal energy at 298.15 K (Hartree): -400.688036
Enthalpy at 298.15 K (Hartree): -400.687092
Free energy at 298.15 K (Hartree): -400.727493
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1642.68678511
Atomization energy at 298.15 K (kcal/mol): -1652.196056496
Atomization enthalpy at 298.15 K (kcal/mol): -1661.085976499
Atomization free energy at 298.15 K (kcal/mol): -1533.227880204