Molecule SMILES: CCC1=CC(O)CC1C
Rotational constants A, B, C (GHz): 2.57113, 1.0992, 0.8603
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1444.1074
Zero-point vibrational energy (Hartree): 0.205341
Internal energy at 0 K (Hartree): -388.314398
Internal energy at 298.15 K (Hartree): -388.304393
Enthalpy at 298.15 K (Hartree): -388.303449
Free energy at 298.15 K (Hartree): -388.349424
Heat capacity at 298.15 K (cal/mol K): 37.668
Atomization energy at 0 K (kcal/mol): -2178.598923889
Atomization energy at 298.15 K (kcal/mol): -2192.7624295281
Atomization enthalpy at 298.15 K (kcal/mol): -2205.803321566
Atomization free energy at 298.15 K (kcal/mol): -2024.5812324021