Molecule SMILES: OC1CC1(O)C#N
Rotational constants A, B, C (GHz): 5.07172, 1.96291, 1.78753
Dipole moment mu (Debye): 3.5753
Isotropic polarizability alpha (Bohr^3): 51.68
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 707.2662
Zero-point vibrational energy (Hartree): 0.088676
Internal energy at 0 K (Hartree): -360.495618
Internal energy at 298.15 K (Hartree): -360.488659
Enthalpy at 298.15 K (Hartree): -360.487714
Free energy at 298.15 K (Hartree): -360.526204
Heat capacity at 298.15 K (cal/mol K): 25.401
Atomization energy at 0 K (kcal/mol): -1188.593662314
Atomization energy at 298.15 K (kcal/mol): -1194.891970147
Atomization enthalpy at 298.15 K (kcal/mol): -1201.410533639
Atomization free energy at 298.15 K (kcal/mol): -1109.6492650601