Molecule SMILES: CC1(O)CC2(OC12)C#N
Rotational constants A, B, C (GHz): 3.75486, 1.1428, 1.03659
Dipole moment mu (Debye): 4.991
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1160.2446
Zero-point vibrational energy (Hartree): 0.121891
Internal energy at 0 K (Hartree): -437.856455
Internal energy at 298.15 K (Hartree): -437.847928
Enthalpy at 298.15 K (Hartree): -437.846984
Free energy at 298.15 K (Hartree): -437.889306
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1606.9834055371
Atomization energy at 298.15 K (kcal/mol): -1615.853245252
Atomization enthalpy at 298.15 K (kcal/mol): -1624.743165255
Atomization free energy at 298.15 K (kcal/mol): -1497.835117586