Molecule SMILES: CC1OC(C#N)C1C
Rotational constants A, B, C (GHz): 2.93593, 1.72475, 1.47858
Dipole moment mu (Debye): 4.2764
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 934.8661
Zero-point vibrational energy (Hartree): 0.141295
Internal energy at 0 K (Hartree): -363.863682
Internal energy at 298.15 K (Hartree): -363.855299
Enthalpy at 298.15 K (Hartree): -363.854355
Free energy at 298.15 K (Hartree): -363.897218
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1651.699696877
Atomization energy at 298.15 K (kcal/mol): -1661.548450632
Atomization enthalpy at 298.15 K (kcal/mol): -1671.031994149
Atomization free energy at 298.15 K (kcal/mol): -1538.993432896