Molecule SMILES: O=C1CC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.63992, 1.43487, 1.05483
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1100.1227
Zero-point vibrational energy (Hartree): 0.112378
Internal energy at 0 K (Hartree): -416.799867
Internal energy at 298.15 K (Hartree): -416.791824
Enthalpy at 298.15 K (Hartree): -416.79088
Free energy at 298.15 K (Hartree): -416.832986
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1559.545607664
Atomization energy at 298.15 K (kcal/mol): -1567.830608991
Atomization enthalpy at 298.15 K (kcal/mol): -1576.127532989
Atomization free energy at 298.15 K (kcal/mol): -1457.1988897641