Molecule SMILES: OC1CC1(OC=O)C#N
Rotational constants A, B, C (GHz): 1.91365, 1.48577, 0.97413
Dipole moment mu (Debye): 3.1203
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1176.6301
Zero-point vibrational energy (Hartree): 0.097832
Internal energy at 0 K (Hartree): -473.821403
Internal energy at 298.15 K (Hartree): -473.812431
Enthalpy at 298.15 K (Hartree): -473.811486
Free energy at 298.15 K (Hartree): -473.855754
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1448.6547272201
Atomization energy at 298.15 K (kcal/mol): -1455.467592433
Atomization enthalpy at 298.15 K (kcal/mol): -1463.1708929171
Atomization free energy at 298.15 K (kcal/mol): -1353.562640869