Molecule SMILES: CC1(O)CC1C#N
Rotational constants A, B, C (GHz): 4.96076, 1.91479, 1.70558
Dipole moment mu (Debye): 4.5946
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 753.5324
Zero-point vibrational energy (Hartree): 0.112066
Internal energy at 0 K (Hartree): -324.580268
Internal energy at 298.15 K (Hartree): -324.572915
Enthalpy at 298.15 K (Hartree): -324.571971
Free energy at 298.15 K (Hartree): -324.611244
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1378.045532013
Atomization energy at 298.15 K (kcal/mol): -1385.874334297
Atomization enthalpy at 298.15 K (kcal/mol): -1393.579517308
Atomization free energy at 298.15 K (kcal/mol): -1286.230925169