Molecule SMILES: CC(=O)OC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.53621, 1.31276, 1.07648
Dipole moment mu (Debye): 4.7504
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1172.177
Zero-point vibrational energy (Hartree): 0.121601
Internal energy at 0 K (Hartree): -437.91647
Internal energy at 298.15 K (Hartree): -437.90723
Enthalpy at 298.15 K (Hartree): -437.906286
Free energy at 298.15 K (Hartree): -437.951448
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1644.6433581721
Atomization energy at 298.15 K (kcal/mol): -1653.06578397
Atomization enthalpy at 298.15 K (kcal/mol): -1661.955703973
Atomization free energy at 298.15 K (kcal/mol): -1536.8297818641