Molecule SMILES: O=CC1=CC(CC1)C#N
Rotational constants A, B, C (GHz): 4.55382, 0.88656, 0.78115
Dipole moment mu (Debye): 2.2378
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1388.4579
Zero-point vibrational energy (Hartree): 0.124786
Internal energy at 0 K (Hartree): -400.791143
Internal energy at 298.15 K (Hartree): -400.782922
Enthalpy at 298.15 K (Hartree): -400.781978
Free energy at 298.15 K (Hartree): -400.824616
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1702.675390492
Atomization energy at 298.15 K (kcal/mol): -1711.73787547
Atomization enthalpy at 298.15 K (kcal/mol): -1720.627795473
Atomization free energy at 298.15 K (kcal/mol): -1594.1734368111