Molecule SMILES: CC(C)(OC=N)C#N
Rotational constants A, B, C (GHz): 3.46892, 1.32483, 1.21538
Dipole moment mu (Debye): 5.7459
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1049.1707
Zero-point vibrational energy (Hartree): 0.127879
Internal energy at 0 K (Hartree): -379.929137
Internal energy at 298.15 K (Hartree): -379.920103
Enthalpy at 298.15 K (Hartree): -379.919159
Free energy at 298.15 K (Hartree): -379.962819
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1544.1691271281
Atomization energy at 298.15 K (kcal/mol): -1552.720192271
Atomization enthalpy at 298.15 K (kcal/mol): -1561.610739783
Atomization free energy at 298.15 K (kcal/mol): -1437.931853428