Molecule SMILES: C1CC(C1)OC(=O)C#N
Rotational constants A, B, C (GHz): 4.61953, 0.85753, 0.78217
Dipole moment mu (Debye): 4.5666
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.3126
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1432.739
Zero-point vibrational energy (Hartree): 0.123807
Internal energy at 0 K (Hartree): -437.908048
Internal energy at 298.15 K (Hartree): -437.899499
Enthalpy at 298.15 K (Hartree): -437.898555
Free energy at 298.15 K (Hartree): -437.94264
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1639.3584773741
Atomization energy at 298.15 K (kcal/mol): -1648.214511891
Atomization enthalpy at 298.15 K (kcal/mol): -1657.104431894
Atomization free energy at 298.15 K (kcal/mol): -1531.302682592