Molecule SMILES: CC(C)(C#N)OCC#N
Rotational constants A, B, C (GHz): 2.95968, 0.90283, 0.8195
Dipole moment mu (Debye): 6.0308
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.3025
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1425.6057
Zero-point vibrational energy (Hartree): 0.132775
Internal energy at 0 K (Hartree): -418.016291
Internal energy at 298.15 K (Hartree): -418.006198
Enthalpy at 298.15 K (Hartree): -418.005254
Free energy at 298.15 K (Hartree): -418.052805
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -1695.0109955661
Atomization energy at 298.15 K (kcal/mol): -1703.786708931
Atomization enthalpy at 298.15 K (kcal/mol): -1713.269624939
Atomization free energy at 298.15 K (kcal/mol): -1581.423708949