Molecule SMILES: O=CC1=CCCC1C#N
Rotational constants A, B, C (GHz): 2.04384, 1.66006, 1.06232
Dipole moment mu (Debye): 5.9568
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1129.9342
Zero-point vibrational energy (Hartree): 0.124863
Internal energy at 0 K (Hartree): -400.791084
Internal energy at 298.15 K (Hartree): -400.782898
Enthalpy at 298.15 K (Hartree): -400.781954
Free energy at 298.15 K (Hartree): -400.824487
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1702.6383674611
Atomization energy at 298.15 K (kcal/mol): -1711.7228152541
Atomization enthalpy at 298.15 K (kcal/mol): -1720.612735257
Atomization free energy at 298.15 K (kcal/mol): -1594.0924881501