Molecule SMILES: CC1(OCC=C1)C#N
Rotational constants A, B, C (GHz): 3.30637, 1.81839, 1.64894
Dipole moment mu (Debye): 4.3967
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 851.2043
Zero-point vibrational energy (Hartree): 0.118359
Internal energy at 0 K (Hartree): -362.678233
Internal energy at 298.15 K (Hartree): -362.670705
Enthalpy at 298.15 K (Hartree): -362.669761
Free energy at 298.15 K (Hartree): -362.71006
Heat capacity at 298.15 K (cal/mol K): 27.627
Atomization energy at 0 K (kcal/mol): -1535.67140025
Atomization energy at 298.15 K (kcal/mol): -1544.279568712
Atomization enthalpy at 298.15 K (kcal/mol): -1552.577120219
Atomization free energy at 298.15 K (kcal/mol): -1435.26368516