Molecule SMILES: C1C(CC1=O)CC#N
Rotational constants A, B, C (GHz): 6.46377, 1.03041, 0.92867
Dipole moment mu (Debye): 2.9306
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1167.7189
Zero-point vibrational energy (Hartree): 0.117818
Internal energy at 0 K (Hartree): -362.687434
Internal energy at 298.15 K (Hartree): -362.679662
Enthalpy at 298.15 K (Hartree): -362.678718
Free energy at 298.15 K (Hartree): -362.720683
Heat capacity at 298.15 K (cal/mol K): 27.672
Atomization energy at 0 K (kcal/mol): -1541.445110559
Atomization energy at 298.15 K (kcal/mol): -1549.900166825
Atomization enthalpy at 298.15 K (kcal/mol): -1558.197718332
Atomization free energy at 298.15 K (kcal/mol): -1441.9297132671