Molecule SMILES: OCC(O)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.36914, 1.33872, 1.04739
Dipole moment mu (Debye): 2.8518
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1192.4992
Zero-point vibrational energy (Hartree): 0.146442
Internal energy at 0 K (Hartree): -439.076607
Internal energy at 298.15 K (Hartree): -439.067277
Enthalpy at 298.15 K (Hartree): -439.066333
Free energy at 298.15 K (Hartree): -439.110749
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -1744.7881469911
Atomization energy at 298.15 K (kcal/mol): -1754.931202467
Atomization enthalpy at 298.15 K (kcal/mol): -1765.00711448
Atomization free energy at 298.15 K (kcal/mol): -1623.079011387