Molecule SMILES: CC1(OCC1O)C#N
Rotational constants A, B, C (GHz): 3.06976, 1.6794, 1.57316
Dipole moment mu (Debye): 3.7053
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 883.6961
Zero-point vibrational energy (Hartree): 0.117255
Internal energy at 0 K (Hartree): -399.78856
Internal energy at 298.15 K (Hartree): -399.780359
Enthalpy at 298.15 K (Hartree): -399.779415
Free energy at 298.15 K (Hartree): -399.821392
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1468.2267329301
Atomization energy at 298.15 K (kcal/mol): -1476.411960326
Atomization enthalpy at 298.15 K (kcal/mol): -1484.709511833
Atomization free energy at 298.15 K (kcal/mol): -1368.193640713