Molecule SMILES: OCC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 3.24439, 0.91596, 0.75115
Dipole moment mu (Debye): 4.7446
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1480.1774
Zero-point vibrational energy (Hartree): 0.14625
Internal energy at 0 K (Hartree): -439.06728
Internal energy at 298.15 K (Hartree): -439.057681
Enthalpy at 298.15 K (Hartree): -439.056736
Free energy at 298.15 K (Hartree): -439.102982
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1738.9353705481
Atomization energy at 298.15 K (kcal/mol): -1748.909626103
Atomization enthalpy at 298.15 K (kcal/mol): -1758.984910607
Atomization free energy at 298.15 K (kcal/mol): -1618.2051489841