Molecule SMILES: OCC1(O)CC1C#N
Rotational constants A, B, C (GHz): 3.44409, 1.4609, 1.21709
Dipole moment mu (Debye): 3.5949
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 986.044
Zero-point vibrational energy (Hartree): 0.117566
Internal energy at 0 K (Hartree): -399.790779
Internal energy at 298.15 K (Hartree): -399.782492
Enthalpy at 298.15 K (Hartree): -399.781548
Free energy at 298.15 K (Hartree): -399.823453
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1469.619175401
Atomization energy at 298.15 K (kcal/mol): -1477.750437023
Atomization enthalpy at 298.15 K (kcal/mol): -1486.04798853
Atomization free energy at 298.15 K (kcal/mol): -1369.486936762