Molecule SMILES: CC(C#N)C12CC1CO2
Rotational constants A, B, C (GHz): 2.89618, 1.32159, 1.06492
Dipole moment mu (Debye): 2.6683
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1158.8114
Zero-point vibrational energy (Hartree): 0.147052
Internal energy at 0 K (Hartree): -401.922421
Internal energy at 298.15 K (Hartree): -401.913806
Enthalpy at 298.15 K (Hartree): -401.912862
Free energy at 298.15 K (Hartree): -401.955978
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1784.71089708
Atomization energy at 298.15 K (kcal/mol): -1795.3032490001
Atomization enthalpy at 298.15 K (kcal/mol): -1805.379161013
Atomization free energy at 298.15 K (kcal/mol): -1662.8906923831