Molecule SMILES: OCC1(CO)CC1C#N
Rotational constants A, B, C (GHz): 2.82219, 1.09612, 0.92094
Dipole moment mu (Debye): 5.9212
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1279.6843
Zero-point vibrational energy (Hartree): 0.146795
Internal energy at 0 K (Hartree): -439.076238
Internal energy at 298.15 K (Hartree): -439.066759
Enthalpy at 298.15 K (Hartree): -439.065814
Free energy at 298.15 K (Hartree): -439.110648
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1744.5565961701
Atomization energy at 298.15 K (kcal/mol): -1754.606152805
Atomization enthalpy at 298.15 K (kcal/mol): -1764.681437309
Atomization free energy at 298.15 K (kcal/mol): -1623.015632978