Molecule SMILES: CC(C#N)(C#N)OC
Rotational constants A, B, C (GHz): 2.49131, 1.85605, 1.45828
Dipole moment mu (Debye): 4.6391
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.3093
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 915.9205
Zero-point vibrational energy (Hartree): 0.104525
Internal energy at 0 K (Hartree): -378.720472
Internal energy at 298.15 K (Hartree): -378.711655
Enthalpy at 298.15 K (Hartree): -378.710711
Free energy at 298.15 K (Hartree): -378.753755
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1413.572581557
Atomization energy at 298.15 K (kcal/mol): -1420.482710665
Atomization enthalpy at 298.15 K (kcal/mol): -1428.187266167
Atomization free energy at 298.15 K (kcal/mol): -1320.455893538