Molecule SMILES: O=C1CC(CC=C1)C#N
Rotational constants A, B, C (GHz): 2.33593, 1.50544, 1.21482
Dipole moment mu (Debye): 5.2756
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1065.4778
Zero-point vibrational energy (Hartree): 0.12568
Internal energy at 0 K (Hartree): -400.800265
Internal energy at 298.15 K (Hartree): -400.792482
Enthalpy at 298.15 K (Hartree): -400.791538
Free energy at 298.15 K (Hartree): -400.832943
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1708.3995275901
Atomization energy at 298.15 K (kcal/mol): -1717.7368615101
Atomization enthalpy at 298.15 K (kcal/mol): -1726.626781513
Atomization free energy at 298.15 K (kcal/mol): -1599.3987042541