Molecule SMILES: CC12OCC1C2C#N
Rotational constants A, B, C (GHz): 3.50276, 1.82292, 1.55469
Dipole moment mu (Debye): 5.0357
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 858.2747
Zero-point vibrational energy (Hartree): 0.118526
Internal energy at 0 K (Hartree): -362.637994
Internal energy at 298.15 K (Hartree): -362.630666
Enthalpy at 298.15 K (Hartree): -362.629721
Free energy at 298.15 K (Hartree): -362.669464
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1510.421065599
Atomization energy at 298.15 K (kcal/mol): -1519.154735861
Atomization enthalpy at 298.15 K (kcal/mol): -1527.451659859
Atomization free energy at 298.15 K (kcal/mol): -1409.789329796