Molecule SMILES: C1CC(=O)C=C1CC#N
Rotational constants A, B, C (GHz): 4.43401, 0.88145, 0.80041
Dipole moment mu (Debye): 2.8625
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1381.6955
Zero-point vibrational energy (Hartree): 0.12459
Internal energy at 0 K (Hartree): -400.805863
Internal energy at 298.15 K (Hartree): -400.797556
Enthalpy at 298.15 K (Hartree): -400.796612
Free energy at 298.15 K (Hartree): -400.839962
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1711.9123229721
Atomization energy at 298.15 K (kcal/mol): -1720.920842176
Atomization enthalpy at 298.15 K (kcal/mol): -1729.810762179
Atomization free energy at 298.15 K (kcal/mol): -1603.8031899251