Molecule SMILES: CCC1=CC(C)OCC1
Rotational constants A, B, C (GHz): 2.93092, 1.05701, 0.84877
Dipole moment mu (Debye): 1.2867
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1466.991
Zero-point vibrational energy (Hartree): 0.20591
Internal energy at 0 K (Hartree): -388.312844
Internal energy at 298.15 K (Hartree): -388.303255
Enthalpy at 298.15 K (Hartree): -388.302311
Free energy at 298.15 K (Hartree): -388.347386
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -2177.623774903
Atomization energy at 298.15 K (kcal/mol): -2192.0483242861
Atomization enthalpy at 298.15 K (kcal/mol): -2205.089216324
Atomization free energy at 298.15 K (kcal/mol): -2023.30236906