Molecule SMILES: C1CC1OC(=O)C#N
Rotational constants A, B, C (GHz): 5.47204, 1.15997, 1.03175
Dipole moment mu (Debye): 4.3354
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.3022
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1091.6424
Zero-point vibrational energy (Hartree): 0.094335
Internal energy at 0 K (Hartree): -398.610239
Internal energy at 298.15 K (Hartree): -398.602602
Enthalpy at 298.15 K (Hartree): -398.601658
Free energy at 298.15 K (Hartree): -398.643494
Heat capacity at 298.15 K (cal/mol K): 26.31
Atomization energy at 0 K (kcal/mol): -1356.671320455
Atomization energy at 298.15 K (kcal/mol): -1363.433357439
Atomization enthalpy at 298.15 K (kcal/mol): -1370.544916936
Atomization free energy at 298.15 K (kcal/mol): -1270.274626317