Molecule SMILES: O=CC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.18614, 0.88264, 0.75863
Dipole moment mu (Debye): 2.8723
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1415.7654
Zero-point vibrational energy (Hartree): 0.124483
Internal energy at 0 K (Hartree): -400.789099
Internal energy at 298.15 K (Hartree): -400.780737
Enthalpy at 298.15 K (Hartree): -400.779793
Free energy at 298.15 K (Hartree): -400.823224
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1701.3927620961
Atomization energy at 298.15 K (kcal/mol): -1710.3667683051
Atomization enthalpy at 298.15 K (kcal/mol): -1719.256688308
Atomization free energy at 298.15 K (kcal/mol): -1593.2999442831