Molecule SMILES: CCC1=CC(C)OC1C
Rotational constants A, B, C (GHz): 2.70465, 1.12928, 0.91408
Dipole moment mu (Debye): 1.5886
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1413.5417
Zero-point vibrational energy (Hartree): 0.204365
Internal energy at 0 K (Hartree): -388.315839
Internal energy at 298.15 K (Hartree): -388.305692
Enthalpy at 298.15 K (Hartree): -388.304748
Free energy at 298.15 K (Hartree): -388.351117
Heat capacity at 298.15 K (cal/mol K): 37.591
Atomization energy at 0 K (kcal/mol): -2179.503164358
Atomization energy at 298.15 K (kcal/mol): -2193.5775637191
Atomization enthalpy at 298.15 K (kcal/mol): -2206.618455757
Atomization free energy at 298.15 K (kcal/mol): -2025.6436051391