Molecule SMILES: OC1COCC1(O)C#N
Rotational constants A, B, C (GHz): 2.19271, 1.54684, 1.24151
Dipole moment mu (Debye): 3.5695
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1051.8963
Zero-point vibrational energy (Hartree): 0.123923
Internal energy at 0 K (Hartree): -475.023135
Internal energy at 298.15 K (Hartree): -475.014489
Enthalpy at 298.15 K (Hartree): -475.013545
Free energy at 298.15 K (Hartree): -475.056972
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1574.9007528941
Atomization energy at 298.15 K (kcal/mol): -1583.695291529
Atomization enthalpy at 298.15 K (kcal/mol): -1592.585211532
Atomization free energy at 298.15 K (kcal/mol): -1466.115165145