Molecule SMILES: OC12CC1C1OC21C#N
Rotational constants A, B, C (GHz): 2.82695, 1.65857, 1.21141
Dipole moment mu (Debye): 3.8847
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 982.1136
Zero-point vibrational energy (Hartree): 0.099421
Internal energy at 0 K (Hartree): -436.604923
Internal energy at 298.15 K (Hartree): -436.597454
Enthalpy at 298.15 K (Hartree): -436.596509
Free energy at 298.15 K (Hartree): -436.636684
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1449.4874316631
Atomization energy at 298.15 K (kcal/mol): -1457.2440704121
Atomization enthalpy at 298.15 K (kcal/mol): -1464.9473708961
Atomization free energy at 298.15 K (kcal/mol): -1353.026120674