Molecule SMILES: O=C1CC(CN1)C#N
Rotational constants A, B, C (GHz): 5.62759, 1.29566, 1.10092
Dipole moment mu (Debye): 2.9458
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1000.0904
Zero-point vibrational energy (Hartree): 0.109444
Internal energy at 0 K (Hartree): -378.78298
Internal energy at 298.15 K (Hartree): -378.775917
Enthalpy at 298.15 K (Hartree): -378.774973
Free energy at 298.15 K (Hartree): -378.814608
Heat capacity at 298.15 K (cal/mol K): 25.676
Atomization energy at 0 K (kcal/mol): -1452.7969141291
Atomization energy at 298.15 K (kcal/mol): -1460.8076940231
Atomization enthalpy at 298.15 K (kcal/mol): -1468.512249525
Atomization free energy at 298.15 K (kcal/mol): -1358.6416987151