Molecule SMILES: OC12CC(=O)C1C2C#N
Rotational constants A, B, C (GHz): 1.9763, 1.80066, 1.15935
Dipole moment mu (Debye): 4.7429
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1038.0238
Zero-point vibrational energy (Hartree): 0.099547
Internal energy at 0 K (Hartree): -436.678129
Internal energy at 298.15 K (Hartree): -436.670196
Enthalpy at 298.15 K (Hartree): -436.669252
Free energy at 298.15 K (Hartree): -436.710729
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1495.4248555171
Atomization energy at 298.15 K (kcal/mol): -1502.89033009
Atomization enthalpy at 298.15 K (kcal/mol): -1510.594258083
Atomization free energy at 298.15 K (kcal/mol): -1399.4900245791