Molecule SMILES: O=C1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 5.27912, 1.36772, 1.17964
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 953.6675
Zero-point vibrational energy (Hartree): 0.096479
Internal energy at 0 K (Hartree): -361.509419
Internal energy at 298.15 K (Hartree): -361.502624
Enthalpy at 298.15 K (Hartree): -361.50168
Free energy at 298.15 K (Hartree): -361.540982
Heat capacity at 298.15 K (cal/mol K): 24.636
Atomization energy at 0 K (kcal/mol): -1430.081715838
Atomization energy at 298.15 K (kcal/mol): -1437.3727429091
Atomization enthalpy at 298.15 K (kcal/mol): -1444.484302406
Atomization free energy at 298.15 K (kcal/mol): -1342.8793001441