Molecule SMILES: CC1C=CC=CCC1=O
Rotational constants A, B, C (GHz): 2.48232, 1.58941, 1.06353
Dipole moment mu (Debye): 2.2578
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1148.7811
Zero-point vibrational energy (Hartree): 0.159423
Internal energy at 0 K (Hartree): -385.928577
Internal energy at 298.15 K (Hartree): -385.920184
Enthalpy at 298.15 K (Hartree): -385.91924
Free energy at 298.15 K (Hartree): -385.961673
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1937.1780138281
Atomization energy at 298.15 K (kcal/mol): -1948.7988529991
Atomization enthalpy at 298.15 K (kcal/mol): -1959.467761017
Atomization free energy at 298.15 K (kcal/mol): -1808.6911535151