Molecule SMILES: CC(C#N)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.29789, 1.13684, 1.04946
Dipole moment mu (Debye): 3.3669
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1166.5504
Zero-point vibrational energy (Hartree): 0.113673
Internal energy at 0 K (Hartree): -416.853117
Internal energy at 298.15 K (Hartree): -416.845084
Enthalpy at 298.15 K (Hartree): -416.84414
Free energy at 298.15 K (Hartree): -416.886585
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1592.960461914
Atomization energy at 298.15 K (kcal/mol): -1601.251738331
Atomization enthalpy at 298.15 K (kcal/mol): -1609.548662329
Atomization free energy at 298.15 K (kcal/mol): -1490.8327446551