Molecule SMILES: CC(C#N)C12CC1OC2
Rotational constants A, B, C (GHz): 2.9003, 1.27107, 1.03398
Dipole moment mu (Debye): 3.3153
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1178.2019
Zero-point vibrational energy (Hartree): 0.147033
Internal energy at 0 K (Hartree): -401.917567
Internal energy at 298.15 K (Hartree): -401.908947
Enthalpy at 298.15 K (Hartree): -401.908003
Free energy at 298.15 K (Hartree): -401.951255
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1781.6649683941
Atomization energy at 298.15 K (kcal/mol): -1792.2541827691
Atomization enthalpy at 298.15 K (kcal/mol): -1802.330094782
Atomization free energy at 298.15 K (kcal/mol): -1659.926967376