Molecule SMILES: CC(CC#N)OCCO
Rotational constants A, B, C (GHz): 2.17652, 0.93976, 0.73601
Dipole moment mu (Debye): 4.0419
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1575.8054
Zero-point vibrational energy (Hartree): 0.168675
Internal energy at 0 K (Hartree): -440.292041
Internal energy at 298.15 K (Hartree): -440.28146
Enthalpy at 298.15 K (Hartree): -440.280515
Free energy at 298.15 K (Hartree): -440.329296
Heat capacity at 298.15 K (cal/mol K): 36.854
Atomization energy at 0 K (kcal/mol): -1879.632300983
Atomization energy at 298.15 K (kcal/mol): -1890.767448188
Atomization enthalpy at 298.15 K (kcal/mol): -1902.028724702
Atomization free energy at 298.15 K (kcal/mol): -1746.5056391241